- Chimera-users - RBVI Mailing Lists

pause during a fly-by?
by Daniel Gurnon 24 Aug '09

24 Aug '09

Hi all, I've been considering ways to use Chimera in the classes I teach, and I love the potential of the "fly"command for smoothly navigating between preset positions. But is it possible to pause in mid-flight? The pause command hasn't worked for me here. What I'm really looking for is a way to automate some features of a presentation (e.g., the camera position) while retaining interactivity. Making a quicktime movie is less than ideal, because although I could pause the movie if a question is asked, I couldn't, for example, use a clipping plane to strip away a surface to show an underlying backbone, and then smoothly resume the camera flight. Perhaps I should consider making a demo instead, where pauses are built in? Thanks Dan ____________________________ Daniel Gurnon, Ph. D. Assistant Professor of Chemistry DePauw University Greencastle, IN 46135 p: 765-658-6279 e: danielgurnon(a)depauw.edu

3 4

problem with the scripting of rms deviations
by Sebastian Kruggel 24 Aug '09

24 Aug '09

Dear Chimera team and users, I tried to write a small chimera / python script to calculate rmsd to the crystal structure for a bunch of docked ligands and transform the values in a nice csv - because fred22 doesn't do this for me... The core function rms2ref is the one calculating the rmsd, than I save the reply log and afterwards transform this text file. Things worked out fine BUT than I started the script several times, and I got different orders in my list every time. Because I want to assign rmsd values to scores etc it is essential to keep the order provided in the sdf/mol2. I thought about problems with the format but the problem exists with mol2 and sdf files. Than I thought, chimera would change the order in opening the multimolecule files - but saving the #1.1 molecule and opening it in a new session showed - even more strange - that the molecule is exactly the same every time. So there is only the possibility that either the calculation of the rmsd or the order of the list (extraction of the replyLog.txt) doesn't work - which I *really* don't understand at all... Here is a small example where the rmsds-list has different orders every time I start the script... ############################## from chimera import runCommand from chimera.tkgui import saveReplyLog def rms2ref(ref, pose, no): runCommand('open %s; open %s' % (ref, pose)) i = 1 while i <= no: # only hetatms are included --> ~@/element=h runCommand('sel #1.%i & ~@/element=h' % i) runCommand('rmsd #0 sel') i += 1 rms2ref('lig_cryst.pdb', 'poses.sdf', 10) # generate output from replyLog.txt saveReplyLog('replyLog.txt') rmsds = [] for i in open('replyLog.txt').readlines(): if i.startswith('RMSD between'): rmsds.append(i.split()[-2]) print rmsds ############################## Maybe anybody can help me and tell me about the probably stupid mistake I am making - would be really great! I attached the lig_cryst.pdb and poses.sdf files just in case that anybody wants to try out ;-) Best regards and thanks in advance, Sebastian -- Sebastian Kruggel Institut für Pharmazie Bundesstr. 45 | Raum 112 (406) D 20146 Hamburg Tel: +49 (0)40 42838-3626 (-3484) mail: kruggel(a)chemie.uni-hamburg.de http://www.chemie.uni-hamburg.de/pha/phachem/lemcke/mitarbeiter.html #import os, sys, string from chimera import runCommand from chimera.tkgui import saveReplyLog def rms2ref(ref, pose, no): runCommand('open %s; open %s' % (ref, pose)) i = 1 while i <= no: # only hetatms are included --> ~@/element=h runCommand('sel #1.%i & ~@/element=h' % i) runCommand('rmsd #0 sel') i += 1 rms2ref('lig_cryst.pdb', 'poses.sdf', 10) # generate output from replyLog.txt saveReplyLog('replyLog.txt') rmsds = [] for i in open('replyLog.txt').readlines(): if i.startswith('RMSD between'): rmsds.append(i.split()[-2]) print rmsds #csv = open('rmsd2ref.csv', 'w') #string.join(rmsds[(i-1)*10:(i*10)], ',') + '\n' # adapt no #csv.write(line) #csv.close() lig -OEChem-08130912163D 44 46 0 1 0 0 0 0 0999 V2000 22.8829 20.6473 -6.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0122 20.0364 -7.9677 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0250 19.1465 -8.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9921 18.8499 -7.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 19.5477 -6.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9346 20.4627 -5.8198 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9556 19.3108 -5.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2194 18.6661 -5.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9291 19.8574 -4.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1710 17.8850 -7.8012 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6949 17.6004 -8.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8199 18.3386 -9.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6384 18.2679 -10.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7073 17.1863 -10.4017 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9207 16.9216 -11.8790 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5072 17.0452 -12.4391 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8040 17.9675 -11.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7533 15.7228 -12.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4556 15.9427 -12.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4195 14.6822 -13.0918 P 0 0 2 0 0 0 0 0 0 0 0 0 18.2575 15.1052 -13.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1778 14.0963 -11.7174 O 0 5 0 0 0 0 0 0 0 0 0 0 20.3527 13.6434 -13.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0478 12.1315 -14.4800 P 0 0 1 0 0 0 0 0 0 0 0 0 19.1566 11.4702 -13.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1036 12.4686 -15.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7718 11.3494 -16.3218 P 0 0 0 0 0 0 0 0 0 0 0 0 17.8288 11.2312 -17.8416 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1286 10.0644 -15.5812 O 0 5 0 0 0 0 0 0 0 0 0 0 16.5333 12.0631 -15.7891 O 0 5 0 0 0 0 0 0 0 0 0 0 19.2894 13.2896 -16.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3520 11.4846 -14.8947 O 0 5 0 0 0 0 0 0 0 0 0 0 21.6680 15.3356 -11.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2744 14.9965 -13.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5057 17.4743 -13.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7290 17.9580 -12.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8367 17.7458 -13.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4099 15.9650 -12.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 17.6253 -9.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6471 17.7685 -8.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3372 16.2832 -9.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0710 19.2864 -10.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3079 16.8747 -9.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6406 21.3876 -6.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -60.581470 > <Chemgauss3 Steric> -60.009632 > <Chemgauss3 Desolvation> 33.049973 > <Chemgauss3 Acc> -26.153376 > <Chemgauss3 Donor> -7.468445 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.0123 20.4839 -6.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1416 19.8729 -8.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1544 18.9830 -8.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1215 18.6865 -7.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0969 19.3842 -6.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0640 20.2992 -6.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0850 19.1473 -5.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3488 18.5026 -5.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0585 19.6939 -4.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3004 17.7215 -7.9842 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8244 17.4369 -9.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9493 18.1752 -9.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7678 18.1044 -10.6225 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8367 17.0229 -10.5847 C 0 0 1 0 0 0 0 0 0 0 0 0 24.0502 16.7581 -12.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6366 16.8818 -12.6221 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9334 17.8040 -11.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8827 15.5594 -12.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5850 15.7792 -13.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5490 14.5187 -13.2748 P 0 0 2 0 0 0 0 0 0 0 0 0 18.3869 14.9417 -14.1472 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3072 13.9329 -11.9004 O 0 5 0 0 0 0 0 0 0 0 0 0 20.4821 13.4800 -14.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1772 11.9680 -14.6630 P 0 0 1 0 0 0 0 0 0 0 0 0 19.2860 11.3067 -13.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2330 12.3051 -16.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9012 11.1860 -16.5048 P 0 0 0 0 0 0 0 0 0 0 0 0 17.9582 11.0677 -18.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2580 9.9009 -15.7642 O 0 5 0 0 0 0 0 0 0 0 0 0 16.6627 11.8997 -15.9721 O 0 5 0 0 0 0 0 0 0 0 0 0 19.4188 13.1261 -16.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4814 11.3211 -15.0777 O 0 5 0 0 0 0 0 0 0 0 0 0 21.7974 15.1721 -11.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4038 14.8330 -13.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6352 17.3108 -13.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8584 17.7945 -12.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9661 17.5824 -13.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5394 15.8015 -12.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0074 17.4618 -9.9263 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7765 17.6050 -8.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4666 16.1197 -10.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2004 19.1229 -10.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4373 16.7113 -9.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7700 21.2242 -6.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -61.100990 > <Chemgauss3 Steric> -55.512741 > <Chemgauss3 Desolvation> 31.886629 > <Chemgauss3 Acc> -31.031534 > <Chemgauss3 Donor> -6.443346 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.0464 20.5179 -6.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1757 19.9070 -7.7847 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1884 19.0171 -7.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1556 18.7205 -7.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1310 19.4183 -5.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0980 20.3333 -5.6368 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1191 19.1814 -4.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3829 18.5367 -5.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0925 19.7279 -4.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3345 17.7556 -7.6182 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8584 17.4709 -8.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9834 18.2092 -9.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8019 18.1385 -10.2564 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8708 17.0569 -10.2186 C 0 0 1 0 0 0 0 0 0 0 0 0 24.0842 16.7922 -11.6959 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6707 16.9158 -12.2561 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9675 17.8381 -11.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9168 15.5934 -12.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6191 15.8133 -12.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5830 14.5528 -12.9088 P 0 0 2 0 0 0 0 0 0 0 0 0 18.4210 14.9758 -13.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3413 13.9669 -11.5344 O 0 5 0 0 0 0 0 0 0 0 0 0 20.5162 13.5140 -13.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2113 12.0021 -14.2970 P 0 0 1 0 0 0 0 0 0 0 0 0 19.3201 11.3408 -13.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2671 12.3392 -15.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9353 11.2200 -16.1388 P 0 0 0 0 0 0 0 0 0 0 0 0 17.9923 11.1018 -17.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2921 9.9350 -15.3982 O 0 5 0 0 0 0 0 0 0 0 0 0 16.6967 11.9337 -15.6061 O 0 5 0 0 0 0 0 0 0 0 0 0 19.4529 13.1602 -16.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5155 11.3552 -14.7117 O 0 5 0 0 0 0 0 0 0 0 0 0 21.8315 15.2062 -11.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4379 14.8671 -12.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6692 17.3449 -13.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 24.8925 17.8286 -12.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0002 17.6164 -13.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5734 15.8356 -11.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0415 17.4959 -9.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8106 17.6391 -8.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5007 16.1538 -9.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2344 19.1570 -10.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4714 16.7453 -9.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8041 21.2582 -6.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -57.862740 > <Chemgauss3 Steric> -55.774300 > <Chemgauss3 Desolvation> 33.089848 > <Chemgauss3 Acc> -28.135231 > <Chemgauss3 Donor> -7.043065 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.5324 20.5433 -6.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6374 19.8798 -7.9685 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6729 18.9532 -8.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6822 18.6683 -7.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6791 19.4219 -5.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6253 20.3763 -5.8039 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7101 19.2006 -4.9813 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9873 18.5245 -5.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6968 19.7857 -4.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8734 17.6552 -7.5947 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3633 17.3303 -8.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4543 18.0887 -9.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2304 17.9845 -10.3389 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3336 16.9383 -10.2908 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5017 16.6095 -11.7611 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0656 16.6640 -12.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3654 17.6053 -11.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3541 15.3210 -12.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0320 15.4767 -12.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8434 14.5265 -12.0717 P 0 0 2 0 0 0 0 0 0 0 0 0 17.5216 15.0090 -12.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0377 14.3646 -10.5795 O 0 5 0 0 0 0 0 0 0 0 0 0 19.2276 13.1150 -12.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3326 12.7249 -14.3832 P 0 0 1 0 0 0 0 0 0 0 0 0 20.4874 13.5195 -14.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7941 11.0326 -14.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9247 10.4104 -15.5200 P 0 0 0 0 0 0 0 0 0 0 0 0 20.4035 9.0105 -15.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7949 11.3956 -16.6774 O 0 5 0 0 0 0 0 0 0 0 0 0 22.2762 10.4400 -14.8131 O 0 5 0 0 0 0 0 0 0 0 0 0 19.4478 10.4190 -13.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9556 12.8171 -15.0051 O 0 5 0 0 0 0 0 0 0 0 0 0 21.3179 14.9805 -11.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8749 14.5814 -12.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0140 17.0439 -13.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2562 17.6416 -12.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3365 17.3880 -13.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0129 15.6590 -11.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5130 17.4430 -9.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3116 17.6239 -8.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0106 16.0497 -9.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6256 19.0079 -10.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9741 16.5606 -9.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2743 21.3162 -6.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -55.795750 > <Chemgauss3 Steric> -64.465843 > <Chemgauss3 Desolvation> 31.438301 > <Chemgauss3 Acc> -16.462120 > <Chemgauss3 Donor> -6.306088 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.1931 20.4030 -6.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4105 19.8375 -7.7251 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4994 18.8832 -7.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4605 18.4869 -7.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3407 19.1463 -5.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2274 20.1223 -5.6096 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3157 18.8090 -5.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6379 18.1184 -5.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2184 19.3279 -4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7330 17.4797 -7.7225 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3186 17.2679 -8.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3941 18.0937 -9.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2586 18.1177 -10.2541 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4029 17.1168 -10.2035 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6886 16.9106 -11.6780 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2909 16.9462 -12.2881 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4904 17.7894 -11.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6381 15.5728 -12.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3475 15.7118 -12.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4130 14.3827 -13.1187 P 0 0 2 0 0 0 0 0 0 0 0 0 18.2550 14.7441 -14.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1661 13.7417 -11.7701 O 0 5 0 0 0 0 0 0 0 0 0 0 20.4508 13.4398 -13.9578 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6114 11.8146 -14.0112 P 0 0 1 0 0 0 0 0 0 0 0 0 19.3503 11.2703 -14.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9443 11.6411 -15.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9066 10.2508 -16.2609 P 0 0 0 0 0 0 0 0 0 0 0 0 23.3600 9.7930 -16.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9703 9.2533 -15.5860 O 0 5 0 0 0 0 0 0 0 0 0 0 21.3664 10.8484 -17.5563 O 0 5 0 0 0 0 0 0 0 0 0 0 22.7127 12.3216 -15.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0609 11.3195 -12.6532 O 0 5 0 0 0 0 0 0 0 0 0 0 21.5453 15.1515 -11.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2340 14.9047 -12.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2940 17.4027 -13.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4372 18.0190 -12.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5942 17.8422 -13.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2548 15.9989 -11.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5133 17.6214 -9.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2388 17.7206 -8.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0832 16.1750 -9.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6188 19.1685 -10.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0122 16.5362 -9.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8847 21.1899 -6.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -51.976028 > <Chemgauss3 Steric> -61.704735 > <Chemgauss3 Desolvation> 33.137104 > <Chemgauss3 Acc> -17.409328 > <Chemgauss3 Donor> -5.999057 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.6302 20.5423 -6.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7525 19.9688 -7.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7752 19.0710 -7.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7577 18.7344 -7.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7389 19.3958 -5.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6966 20.3164 -5.6043 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7425 19.1170 -4.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0124 18.4687 -5.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7192 19.6380 -4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9431 17.7740 -7.6395 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4559 17.5315 -8.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5673 18.2927 -9.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3712 18.2691 -10.2954 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4552 17.2020 -10.3030 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6533 16.9840 -11.7900 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2312 17.1044 -12.3287 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5267 17.9908 -11.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4953 15.7723 -12.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1882 15.9894 -12.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1679 14.7188 -13.0133 P 0 0 2 0 0 0 0 0 0 0 0 0 17.9892 15.1511 -13.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9516 14.0892 -11.6540 O 0 5 0 0 0 0 0 0 0 0 0 0 20.1042 13.7187 -13.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8131 12.2192 -14.4843 P 0 0 1 0 0 0 0 0 0 0 0 0 19.1030 12.3926 -15.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4469 11.6456 -14.7807 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7136 10.6017 -16.2036 P 0 0 0 0 0 0 0 0 0 0 0 0 22.7217 9.5643 -15.7196 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3324 10.0335 -16.5145 O 0 5 0 0 0 0 0 0 0 0 0 0 22.2531 11.5642 -17.2570 O 0 5 0 0 0 0 0 0 0 0 0 0 22.2322 11.9125 -14.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1958 11.3782 -13.3875 O 0 5 0 0 0 0 0 0 0 0 0 0 21.4283 15.3540 -11.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0183 15.0721 -13.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2110 17.5630 -13.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4403 18.0476 -12.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5389 17.8648 -13.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1528 16.0409 -12.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6281 17.6376 -9.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4072 17.7499 -8.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1038 16.2793 -9.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7882 19.2971 -10.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0698 16.8217 -9.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3806 21.2859 -6.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -53.372250 > <Chemgauss3 Steric> -60.079601 > <Chemgauss3 Desolvation> 32.019829 > <Chemgauss3 Acc> -17.636133 > <Chemgauss3 Donor> -7.676340 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.1758 20.3544 -6.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3051 19.7435 -7.9677 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3179 18.8536 -8.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2850 18.5571 -7.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2604 19.2548 -6.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2275 20.1698 -5.8198 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2485 19.0179 -5.1243 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5123 18.3732 -5.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2219 19.5645 -4.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4639 17.5921 -7.8012 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9878 17.3075 -8.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1128 18.0458 -9.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9313 17.9750 -10.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 24.0002 16.8935 -10.4017 C 0 0 1 0 0 0 0 0 0 0 0 0 24.2136 16.6287 -11.8790 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8001 16.7523 -12.4391 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0969 17.6746 -11.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0462 15.4299 -12.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7485 15.6498 -12.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7124 14.3893 -13.0918 P 0 0 2 0 0 0 0 0 0 0 0 0 18.5504 14.8123 -13.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4707 13.8034 -11.7174 O 0 5 0 0 0 0 0 0 0 0 0 0 20.6456 13.3506 -13.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3407 11.8386 -14.4800 P 0 0 1 0 0 0 0 0 0 0 0 0 19.4495 11.1773 -13.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3965 12.1757 -15.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0647 11.0566 -16.3218 P 0 0 0 0 0 0 0 0 0 0 0 0 18.1217 10.9383 -17.8416 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4215 9.7715 -15.5812 O 0 5 0 0 0 0 0 0 0 0 0 0 16.8262 11.7703 -15.7891 O 0 5 0 0 0 0 0 0 0 0 0 0 19.5823 12.9967 -16.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6449 11.1917 -14.8947 O 0 5 0 0 0 0 0 0 0 0 0 0 21.9609 15.0427 -11.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5673 14.7036 -13.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7986 17.1814 -13.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0219 17.6651 -12.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1296 17.4529 -13.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7028 15.6721 -12.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1709 17.3324 -9.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9400 17.4756 -8.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6301 15.9903 -9.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3639 18.9935 -10.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6008 16.5819 -9.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9335 21.0948 -6.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -57.754070 > <Chemgauss3 Steric> -50.744411 > <Chemgauss3 Desolvation> 32.443180 > <Chemgauss3 Acc> -33.542538 > <Chemgauss3 Donor> -5.910290 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.0198 20.5212 -6.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9548 19.8591 -8.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8982 19.0328 -8.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9700 18.8401 -7.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1447 19.5816 -5.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1919 20.4370 -5.8133 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2502 19.4496 -4.8224 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4530 18.8492 -4.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3667 20.0272 -4.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0285 17.9149 -7.4378 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3778 17.5520 -8.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5048 18.2016 -9.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1547 18.0306 -10.3807 C 0 0 1 0 0 0 0 0 0 0 0 0 23.1491 16.8806 -10.4291 C 0 0 1 0 0 0 0 0 0 0 0 0 23.1533 16.5476 -11.9081 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6900 16.7471 -12.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1638 17.7465 -11.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8596 15.4801 -12.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5217 15.7688 -12.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3030 14.9359 -11.8014 P 0 0 2 0 0 0 0 0 0 0 0 0 16.9912 15.5503 -12.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6114 14.7447 -10.3321 O 0 5 0 0 0 0 0 0 0 0 0 0 18.4800 13.4988 -12.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4056 13.1119 -14.1446 P 0 0 1 0 0 0 0 0 0 0 0 0 19.5782 13.7931 -14.8174 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7044 11.3817 -14.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6547 10.6603 -15.4148 P 0 0 0 0 0 0 0 0 0 0 0 0 18.9725 9.3209 -15.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5210 11.6619 -16.5576 O 0 5 0 0 0 0 0 0 0 0 0 0 21.0596 10.5514 -14.8306 O 0 5 0 0 0 0 0 0 0 0 0 0 18.3667 10.7997 -13.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9949 13.3439 -14.6421 O 0 5 0 0 0 0 0 0 0 0 0 0 20.8817 15.1372 -11.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2489 14.6972 -12.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5854 17.1377 -13.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9469 17.5051 -12.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9191 17.2516 -13.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5499 15.5527 -12.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4203 17.2623 -9.9442 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3212 17.4553 -8.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7904 16.0240 -9.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6301 19.0116 -10.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8584 16.8292 -9.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8465 21.2160 -6.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -60.291306 > <Chemgauss3 Steric> -63.095200 > <Chemgauss3 Desolvation> 33.013611 > <Chemgauss3 Acc> -23.504499 > <Chemgauss3 Donor> -6.705223 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.9157 19.5400 -6.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8655 18.8004 -8.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6309 18.3094 -8.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5240 18.4967 -7.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7029 19.2799 -6.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9249 19.8088 -6.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6341 19.5227 -5.3945 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7238 19.1654 -5.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7719 20.1279 -4.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4316 17.8401 -7.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8664 17.2643 -9.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1929 17.5191 -9.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9811 17.0326 -10.3771 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5800 15.6504 -10.1659 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7464 15.1723 -11.5948 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5007 15.7342 -12.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1449 16.9329 -11.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3180 14.7770 -12.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2137 15.3903 -12.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6974 15.0166 -12.3814 P 0 0 2 0 0 0 0 0 0 0 0 0 16.7274 15.9253 -13.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6699 14.9058 -10.8723 O 0 5 0 0 0 0 0 0 0 0 0 0 17.5695 13.5150 -13.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6649 12.9961 -14.5596 P 0 0 1 0 0 0 0 0 0 0 0 0 19.0868 13.2418 -15.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4198 11.2686 -14.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3312 10.1694 -15.4257 P 0 0 0 0 0 0 0 0 0 0 0 0 17.3382 9.0572 -15.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7062 11.0387 -16.6219 O 0 5 0 0 0 0 0 0 0 0 0 0 19.5133 9.7321 -14.5666 O 0 5 0 0 0 0 0 0 0 0 0 0 16.7924 10.8929 -13.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4987 13.5618 -15.3414 O 0 5 0 0 0 0 0 0 0 0 0 0 20.0534 14.5556 -11.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5654 13.8504 -12.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6996 16.0259 -13.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9000 15.7852 -12.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9638 15.4506 -13.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8622 14.0874 -11.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8004 15.7078 -9.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5971 16.0221 -8.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8850 14.9982 -9.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7603 17.8085 -10.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2726 16.6556 -9.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8801 19.9800 -6.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -55.466789 > <Chemgauss3 Steric> -69.126480 > <Chemgauss3 Desolvation> 36.278793 > <Chemgauss3 Acc> -17.038673 > <Chemgauss3 Donor> -5.580438 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.8395 20.1676 -6.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8133 19.3310 -7.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9575 18.7870 -8.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9865 19.0092 -9.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9864 19.8933 -8.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9054 20.4805 -7.7565 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0684 20.1771 -9.8259 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1420 19.7009 -10.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8021 20.7801 -9.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7959 18.2773 -10.5125 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6717 17.6221 -10.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1258 17.8980 -9.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8862 17.3392 -8.5509 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6354 18.1029 -8.9583 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5741 17.0265 -8.8438 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3120 15.7879 -9.3421 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7105 15.9941 -9.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1750 15.5797 -10.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8994 14.4180 -11.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9254 13.9526 -12.7771 P 0 0 2 0 0 0 0 0 0 0 0 0 19.8951 12.7990 -12.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0518 15.1748 -13.6608 O 0 5 0 0 0 0 0 0 0 0 0 0 17.4049 13.3698 -12.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6268 12.7070 -14.1889 P 0 0 1 0 0 0 0 0 0 0 0 0 16.7365 13.6944 -15.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6511 11.3210 -14.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8738 10.8554 -16.2385 P 0 0 0 0 0 0 0 0 0 0 0 0 17.8680 9.3301 -16.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6757 11.4724 -16.9534 O 0 5 0 0 0 0 0 0 0 0 0 0 19.2179 11.4762 -16.6060 O 0 5 0 0 0 0 0 0 0 0 0 0 18.1266 10.8025 -13.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2722 12.2080 -13.7335 O 0 5 0 0 0 0 0 0 0 0 0 0 18.5814 16.4386 -11.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1254 15.4459 -11.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9887 14.8808 -8.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2338 16.8380 -7.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5566 16.1452 -7.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6529 17.2560 -9.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3949 19.2095 -8.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1204 19.8430 -8.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7102 18.4588 -9.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0213 17.3068 -7.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2072 16.9395 -11.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8072 20.6550 -6.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -56.654259 > <Chemgauss3 Steric> -76.621002 > <Chemgauss3 Desolvation> 35.320370 > <Chemgauss3 Acc> -14.346529 > <Chemgauss3 Donor> -1.007106 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.2886 20.1594 -6.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2726 19.5678 -8.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1044 18.9397 -8.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0295 18.8702 -7.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1675 19.5213 -6.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3220 20.1768 -5.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1269 19.5030 -5.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2603 19.0551 -5.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2281 20.0175 -4.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0056 18.1395 -7.9277 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4499 17.7717 -9.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7170 18.2321 -9.3531 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4979 18.0040 -10.5669 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2831 16.7013 -10.5632 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4306 16.4339 -12.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0864 16.9009 -12.5977 C 0 0 2 0 0 0 0 0 0 0 0 0 21.6180 17.9386 -11.7056 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0432 15.7929 -12.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8341 16.3252 -13.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5314 15.3468 -13.2980 P 0 0 2 0 0 0 0 0 0 0 0 0 17.5024 16.0541 -14.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1568 14.7971 -11.9386 O 0 5 0 0 0 0 0 0 0 0 0 0 19.1959 14.1415 -14.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8504 12.5455 -14.2353 P 0 0 1 0 0 0 0 0 0 0 0 0 17.4579 12.4188 -14.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0184 11.9860 -15.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5116 10.6857 -16.5350 P 0 0 0 0 0 0 0 0 0 0 0 0 20.7514 9.8072 -16.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3444 10.0142 -15.8182 O 0 5 0 0 0 0 0 0 0 0 0 0 19.1262 11.4338 -17.8073 O 0 5 0 0 0 0 0 0 0 0 0 0 20.9555 12.4000 -15.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1833 11.9221 -12.8967 O 0 5 0 0 0 0 0 0 0 0 0 0 20.8679 15.4091 -11.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3802 14.9818 -13.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1871 17.3455 -13.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4603 17.2664 -12.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5166 17.0605 -13.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6820 15.3953 -12.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5231 16.8353 -9.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3309 17.0033 -8.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7106 15.8969 -10.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1576 18.8958 -10.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9044 17.1765 -9.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1985 20.6947 -6.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -55.867493 > <Chemgauss3 Steric> -62.668209 > <Chemgauss3 Desolvation> 34.452843 > <Chemgauss3 Acc> -21.702168 > <Chemgauss3 Donor> -5.949977 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.8179 17.6795 -10.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5708 17.3829 -10.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3042 18.0202 -8.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1429 18.8729 -8.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4039 19.0998 -8.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7418 18.4881 -9.8582 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3192 19.9509 -8.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0410 20.4345 -7.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2045 20.1379 -8.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5264 19.3371 -7.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3348 18.7771 -7.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1529 17.9701 -8.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9480 17.2048 -8.4348 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9788 17.9249 -9.3599 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2395 16.7599 -9.9879 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3466 15.7235 -10.1537 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3092 15.9821 -9.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0587 15.8253 -11.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0701 14.8345 -11.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0010 14.7143 -12.8885 P 0 0 2 0 0 0 0 0 0 0 0 0 23.0956 13.7049 -12.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3391 16.1015 -13.3903 O 0 5 0 0 0 0 0 0 0 0 0 0 20.9192 14.0427 -13.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1022 12.6302 -13.8263 P 0 0 1 0 0 0 0 0 0 0 0 0 19.1592 12.7408 -12.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1685 12.6854 -15.3134 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5195 12.0033 -15.2826 P 0 0 0 0 0 0 0 0 0 0 0 0 17.3804 11.3065 -16.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5295 11.0549 -14.0878 O 0 5 0 0 0 0 0 0 0 0 0 0 16.6286 13.2294 -15.1092 O 0 5 0 0 0 0 0 0 0 0 0 0 19.5409 13.1118 -16.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0882 11.4851 -13.9154 O 0 5 0 0 0 0 0 0 0 0 0 0 20.5157 16.8101 -11.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3513 15.6593 -12.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9716 14.7007 -10.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2726 16.2571 -9.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8290 15.5187 -9.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7168 17.0176 -10.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1280 18.8030 -8.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6852 19.5129 -8.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5165 18.4961 -10.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4870 16.9521 -7.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5674 18.9166 -6.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1216 17.2071 -11.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -58.934418 > <Chemgauss3 Steric> -63.549084 > <Chemgauss3 Desolvation> 32.847904 > <Chemgauss3 Acc> -24.380148 > <Chemgauss3 Donor> -3.853091 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 19.5411 17.7419 -7.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5311 18.0119 -8.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3772 18.9187 -7.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3029 19.5283 -6.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2355 19.1660 -5.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3407 18.2546 -6.1492 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0822 19.7343 -4.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7760 20.3717 -4.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3333 19.4250 -3.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3457 20.4030 -6.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0413 20.3264 -7.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4942 19.4404 -8.3428 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0169 19.1203 -9.6691 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9293 17.9036 -9.6988 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7841 17.4528 -11.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3085 17.7223 -11.4168 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9264 18.8256 -10.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4165 16.5324 -11.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8142 15.4346 -11.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0196 14.0114 -11.7509 P 0 0 2 0 0 0 0 0 0 0 0 0 20.8781 13.6920 -10.2784 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6232 13.0021 -12.7036 O 0 5 0 0 0 0 0 0 0 0 0 0 19.5567 14.4565 -12.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1194 15.0505 -13.7850 P 0 0 1 0 0 0 0 0 0 0 0 0 19.3621 13.9509 -14.7968 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3884 15.2539 -13.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3309 14.9310 -14.9657 P 0 0 0 0 0 0 0 0 0 0 0 0 15.2566 16.0104 -14.8768 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2555 15.0674 -16.1713 O 0 5 0 0 0 0 0 0 0 0 0 0 15.8258 13.5139 -14.7133 O 0 5 0 0 0 0 0 0 0 0 0 0 16.9868 15.5283 -12.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7481 16.4151 -13.9692 O 0 5 0 0 0 0 0 0 0 0 0 0 20.3748 16.7749 -11.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5193 16.2630 -10.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1402 18.0355 -12.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5722 18.2929 -11.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4474 17.9674 -12.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0964 16.4177 -11.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2592 18.2337 -9.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2552 18.5091 -8.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5698 17.1241 -9.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5309 20.0438 -10.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9422 20.8835 -7.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8066 17.0148 -7.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -58.961903 > <Chemgauss3 Steric> -68.297684 > <Chemgauss3 Desolvation> 39.064884 > <Chemgauss3 Acc> -18.067144 > <Chemgauss3 Donor> -11.661962 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.8474 17.7646 -10.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5673 17.5597 -9.6303 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2941 18.2491 -8.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1552 19.0703 -7.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4496 19.2009 -8.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7959 18.5324 -9.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3893 20.0140 -7.6386 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1080 20.5404 -6.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3018 20.1318 -8.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5227 19.6081 -6.7096 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2995 19.1230 -6.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1124 18.2940 -7.8291 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8756 17.5952 -8.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9931 18.3438 -9.1581 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2083 17.2073 -9.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2535 16.0995 -9.8698 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1862 16.3316 -8.7889 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0258 16.1136 -11.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9738 15.0609 -11.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9500 14.8400 -12.4555 P 0 0 2 0 0 0 0 0 0 0 0 0 22.9664 13.7740 -12.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3959 16.1867 -12.9829 O 0 5 0 0 0 0 0 0 0 0 0 0 20.8715 14.2041 -13.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9638 12.8485 -13.4130 P 0 0 1 0 0 0 0 0 0 0 0 0 18.9815 13.0553 -12.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0981 12.9135 -14.9403 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4093 12.3363 -14.9611 P 0 0 0 0 0 0 0 0 0 0 0 0 17.2826 11.6063 -16.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3096 11.4280 -13.7395 O 0 5 0 0 0 0 0 0 0 0 0 0 16.5914 13.6201 -14.8629 O 0 5 0 0 0 0 0 0 0 0 0 0 19.5320 13.2881 -15.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8782 11.6423 -13.4253 O 0 5 0 0 0 0 0 0 0 0 0 0 20.5483 17.0642 -11.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3437 15.9656 -12.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8090 15.1069 -9.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1740 16.7953 -8.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7034 16.0719 -9.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7420 17.4669 -10.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1710 19.2954 -8.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7563 19.9807 -8.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5973 18.8556 -9.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3590 17.4034 -7.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5121 19.3338 -6.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1588 17.2446 -10.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -59.461769 > <Chemgauss3 Steric> -66.395706 > <Chemgauss3 Desolvation> 34.581688 > <Chemgauss3 Acc> -22.694374 > <Chemgauss3 Donor> -4.953379 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.9391 20.3765 -7.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9204 19.5135 -7.7662 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0370 18.9289 -8.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0337 19.1363 -9.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0291 20.0507 -9.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9748 20.6796 -8.3794 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0791 20.3224 -10.4723 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1343 19.8164 -11.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8112 20.9488 -10.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8213 18.3609 -11.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7159 17.6943 -10.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2029 18.0045 -9.5293 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9906 17.4440 -8.9367 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7143 18.1714 -9.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6766 17.0820 -9.1458 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4212 15.8390 -9.6233 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8244 16.0798 -9.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2419 15.5751 -11.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9757 14.4136 -11.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9619 13.8931 -13.0092 P 0 0 2 0 0 0 0 0 0 0 0 0 19.9477 12.7519 -13.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0390 15.0849 -13.9388 O 0 5 0 0 0 0 0 0 0 0 0 0 17.4488 13.2800 -13.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6440 12.5590 -14.3036 P 0 0 1 0 0 0 0 0 0 0 0 0 16.7007 13.5068 -15.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6822 11.1793 -14.6277 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8608 10.6569 -16.3250 P 0 0 0 0 0 0 0 0 0 0 0 0 17.8834 9.1337 -16.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6304 11.2276 -17.0232 O 0 5 0 0 0 0 0 0 0 0 0 0 19.1815 11.2869 -16.7559 O 0 5 0 0 0 0 0 0 0 0 0 0 18.1898 10.6961 -13.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3133 12.0536 -13.7888 O 0 5 0 0 0 0 0 0 0 0 0 0 18.6161 16.4211 -11.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1873 15.4141 -11.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1307 14.9460 -9.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3821 16.9368 -7.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7185 16.2337 -7.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7352 17.2761 -9.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4799 19.3032 -8.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1892 19.9435 -8.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7508 18.4914 -10.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1601 17.4535 -7.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2425 16.9795 -11.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9277 20.8975 -6.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -55.222118 > <Chemgauss3 Steric> -71.668221 > <Chemgauss3 Desolvation> 35.301819 > <Chemgauss3 Acc> -15.918826 > <Chemgauss3 Donor> -2.936887 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 19.6784 17.6297 -7.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6091 17.7871 -8.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4261 18.8085 -7.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3765 19.6230 -6.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3709 19.3600 -5.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5084 18.3423 -5.9063 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2465 20.1363 -4.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9188 20.8558 -4.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5449 19.9007 -3.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3756 20.5629 -6.6333 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0209 20.3240 -7.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4829 19.2706 -8.4465 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9595 18.7470 -9.7247 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9364 17.5884 -9.5945 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7488 16.8849 -10.9241 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2489 17.0315 -11.1608 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8462 18.2486 -10.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4415 15.8768 -10.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0683 16.1092 -10.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9624 15.0177 -10.3319 P 0 0 2 0 0 0 0 0 0 0 0 0 17.5823 15.5846 -10.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3501 14.5192 -8.9565 O 0 5 0 0 0 0 0 0 0 0 0 0 19.2373 13.8228 -11.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1303 13.8126 -13.0425 P 0 0 1 0 0 0 0 0 0 0 0 0 19.3582 12.3838 -13.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4378 14.2218 -13.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5766 13.4465 -14.6328 P 0 0 0 0 0 0 0 0 0 0 0 0 15.6791 14.5507 -15.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6889 13.0141 -15.5830 O 0 5 0 0 0 0 0 0 0 0 0 0 15.8279 12.2945 -13.9700 O 0 5 0 0 0 0 0 0 0 0 0 0 16.9456 14.8671 -12.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9809 14.9345 -13.5986 O 0 5 0 0 0 0 0 0 0 0 0 0 21.5963 15.8124 -9.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7413 14.9385 -11.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0143 17.1486 -12.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4476 17.5995 -11.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2987 17.1145 -12.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1103 15.8515 -10.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2605 18.0362 -9.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2852 18.4711 -8.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6540 16.9253 -8.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4035 19.6171 -10.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8777 20.8756 -8.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9712 16.8222 -7.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -62.831017 > <Chemgauss3 Steric> -75.950592 > <Chemgauss3 Desolvation> 37.679874 > <Chemgauss3 Acc> -15.042402 > <Chemgauss3 Donor> -9.517878 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.0929 19.5389 -7.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9343 18.7590 -8.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6871 18.2675 -8.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6629 18.4894 -7.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9503 19.3124 -6.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1912 19.8442 -6.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9705 19.5919 -5.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0430 19.2312 -5.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1835 20.2246 -4.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5262 17.8199 -7.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8533 17.2026 -8.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1525 17.4428 -9.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8289 16.9119 -10.4274 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4434 15.5355 -10.2238 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4722 15.0051 -11.6436 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1683 15.5479 -12.2201 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8849 16.7739 -11.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9940 14.5985 -12.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9760 14.9440 -12.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5860 14.0808 -12.9672 P 0 0 2 0 0 0 0 0 0 0 0 0 16.6181 14.7562 -13.9144 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1769 13.7626 -11.5453 O 0 5 0 0 0 0 0 0 0 0 0 0 18.1253 12.7079 -13.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8075 12.4550 -15.1334 P 0 0 1 0 0 0 0 0 0 0 0 0 19.8579 13.5292 -15.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6061 10.9118 -14.8745 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1783 10.6473 -15.6770 P 0 0 0 0 0 0 0 0 0 0 0 0 21.1293 9.1878 -16.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1836 11.6482 -16.8281 O 0 5 0 0 0 0 0 0 0 0 0 0 22.1946 10.9418 -14.5782 O 0 5 0 0 0 0 0 0 0 0 0 0 19.2017 10.1883 -14.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7122 12.2673 -16.1612 O 0 5 0 0 0 0 0 0 0 0 0 0 19.6027 14.6864 -11.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3093 13.5701 -12.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2675 15.8008 -13.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5665 15.5913 -12.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5431 15.2238 -13.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5775 13.9171 -11.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7260 15.6127 -9.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6096 15.9604 -8.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8026 14.9067 -9.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5881 17.6770 -10.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1978 16.5728 -9.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0754 19.9824 -7.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -57.296555 > <Chemgauss3 Steric> -57.186905 > <Chemgauss3 Desolvation> 33.524109 > <Chemgauss3 Acc> -27.596338 > <Chemgauss3 Donor> -6.037434 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 20.6842 19.2911 -5.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0575 18.3863 -6.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8302 18.0565 -7.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0966 18.5377 -7.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6355 19.4667 -6.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9100 19.8465 -5.7666 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9146 20.0072 -7.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4606 19.6834 -7.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3036 20.6390 -6.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5774 17.9718 -8.8844 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6209 17.1613 -9.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5414 17.1780 -8.4438 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3164 16.3970 -8.5998 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2698 17.0557 -9.4855 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4829 15.8532 -9.9679 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5746 14.8046 -10.1569 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6224 15.1306 -9.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1694 14.8132 -11.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1753 13.8181 -11.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9888 13.6046 -13.0337 P 0 0 2 0 0 0 0 0 0 0 0 0 19.9833 13.5615 -14.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0027 12.4942 -12.8618 O 0 5 0 0 0 0 0 0 0 0 0 0 21.7875 15.0284 -13.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2332 15.4089 -13.7649 P 0 0 1 0 0 0 0 0 0 0 0 0 24.2498 14.4571 -13.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9631 14.9820 -15.4474 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3323 14.2852 -16.3559 P 0 0 0 0 0 0 0 0 0 0 0 0 24.2142 14.9095 -17.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5645 14.7290 -15.5737 O 0 5 0 0 0 0 0 0 0 0 0 0 24.0629 12.7843 -16.3131 O 0 5 0 0 0 0 0 0 0 0 0 0 22.0477 15.1052 -15.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4379 16.9058 -13.6717 O 0 5 0 0 0 0 0 0 0 0 0 0 19.6128 15.7871 -11.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3956 14.5947 -12.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2160 13.7948 -9.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5996 15.4168 -8.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1217 14.6514 -9.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8823 16.0491 -10.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4802 17.9824 -8.7682 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0644 18.7136 -8.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7385 17.5721 -10.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 16.2128 -7.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6521 16.5421 -10.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1318 19.6171 -4.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -44.051826 > <Chemgauss3 Steric> -54.253803 > <Chemgauss3 Desolvation> 29.746668 > <Chemgauss3 Acc> -15.224940 > <Chemgauss3 Donor> -4.319755 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 20.2924 19.3736 -5.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8449 18.3721 -6.5626 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7765 18.0354 -7.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0349 18.5945 -7.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3800 19.6199 -6.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4869 20.0123 -5.8077 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6366 20.2438 -6.8333 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3064 19.9132 -7.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8834 20.9478 -6.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7097 17.9926 -8.6548 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8768 17.0842 -9.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6919 17.0718 -8.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5574 16.1880 -8.6894 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6013 16.7017 -9.7552 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9741 15.4114 -10.2449 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1513 14.4419 -10.2050 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0327 14.9116 -9.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9334 14.4041 -11.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0058 13.4888 -11.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0195 13.2471 -12.6318 P 0 0 2 0 0 0 0 0 0 0 0 0 23.1570 12.3647 -12.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2997 14.5705 -13.3106 O 0 5 0 0 0 0 0 0 0 0 0 0 21.0437 12.3646 -13.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3091 11.7161 -15.0770 P 0 0 1 0 0 0 0 0 0 0 0 0 22.3691 10.6494 -14.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7639 10.9417 -15.3915 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7785 9.3908 -16.2747 P 0 0 0 0 0 0 0 0 0 0 0 0 18.5648 9.4759 -17.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1177 9.3891 -17.0051 O 0 5 0 0 0 0 0 0 0 0 0 0 19.6606 8.3478 -15.1677 O 0 5 0 0 0 0 0 0 0 0 0 0 18.8788 11.3478 -15.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5032 12.8345 -16.0783 O 0 5 0 0 0 0 0 0 0 0 0 0 20.3339 15.3935 -11.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2868 14.0766 -12.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8330 13.4253 -9.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9878 14.9765 -9.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6178 14.1540 -9.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4919 15.4994 -11.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6575 17.6089 -9.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1470 18.4001 -8.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1467 17.1959 -10.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0560 16.0440 -7.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0738 16.4117 -9.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6024 19.7126 -5.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -49.039917 > <Chemgauss3 Steric> -59.005875 > <Chemgauss3 Desolvation> 32.931259 > <Chemgauss3 Acc> -19.185522 > <Chemgauss3 Donor> -3.779778 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.7271 17.2789 -10.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4813 16.8861 -10.1283 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1017 17.4789 -8.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8337 18.3739 -8.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1053 18.7006 -8.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5547 18.1387 -9.8311 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9172 19.6007 -7.9715 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5559 20.0459 -7.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8109 19.8587 -8.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1191 18.7696 -7.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9735 18.1271 -7.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9153 17.3322 -8.3258 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7892 16.4904 -8.7237 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8276 17.1593 -9.6941 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2126 15.9584 -10.3851 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3991 15.0065 -10.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2765 15.3106 -9.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1808 15.1863 -11.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2620 14.2708 -11.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2773 14.2446 -13.0848 P 0 0 2 0 0 0 0 0 0 0 0 0 23.4235 13.3097 -12.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5443 15.6624 -13.5420 O 0 5 0 0 0 0 0 0 0 0 0 0 21.3095 13.5198 -14.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1004 11.9398 -14.5445 P 0 0 1 0 0 0 0 0 0 0 0 0 20.9601 11.2048 -13.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5388 11.9778 -15.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4366 10.5991 -15.0839 P 0 0 0 0 0 0 0 0 0 0 0 0 17.7886 10.3747 -16.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3551 9.4670 -14.6347 O 0 5 0 0 0 0 0 0 0 0 0 0 17.4832 11.1052 -14.0060 O 0 5 0 0 0 0 0 0 0 0 0 0 19.2515 12.7703 -15.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1524 11.5208 -15.5490 O 0 5 0 0 0 0 0 0 0 0 0 0 20.5715 16.2030 -11.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5368 14.9877 -12.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0909 13.9570 -10.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2311 15.3693 -9.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8689 14.6109 -10.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7289 16.1978 -11.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8754 17.9602 -9.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3574 18.6999 -8.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3677 17.7830 -10.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2898 16.1853 -7.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1548 18.1964 -6.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1186 16.8487 -11.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -52.104725 > <Chemgauss3 Steric> -57.534855 > <Chemgauss3 Desolvation> 32.421551 > <Chemgauss3 Acc> -23.301737 > <Chemgauss3 Donor> -3.689687 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.3610 18.1665 -10.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1535 17.9663 -9.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1218 18.5027 -8.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1449 19.1773 -7.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3422 19.3193 -8.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4457 18.8016 -9.6347 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4330 19.9899 -7.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3291 20.4095 -6.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2703 20.1225 -8.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7455 19.5831 -6.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5025 19.1631 -6.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0795 18.5027 -7.4573 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7581 17.9137 -7.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7732 18.8318 -8.3700 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8184 17.8300 -8.9887 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7561 16.7008 -9.4043 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8727 16.7373 -8.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2930 16.8657 -10.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1571 15.7801 -11.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8816 15.7012 -12.5709 P 0 0 2 0 0 0 0 0 0 0 0 0 21.8677 14.5534 -12.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3213 17.0880 -12.9882 O 0 5 0 0 0 0 0 0 0 0 0 0 19.5994 15.2673 -13.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6311 13.9532 -13.4122 P 0 0 1 0 0 0 0 0 0 0 0 0 17.7072 14.0216 -14.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7934 12.6593 -13.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2632 11.2366 -14.5973 P 0 0 0 0 0 0 0 0 0 0 0 0 19.9073 10.0558 -13.8776 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7411 11.2719 -14.5019 O 0 5 0 0 0 0 0 0 0 0 0 0 19.8155 11.5034 -15.9941 O 0 5 0 0 0 0 0 0 0 0 0 0 20.7534 12.7183 -13.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0661 13.8366 -12.0127 O 0 5 0 0 0 0 0 0 0 0 0 0 19.8511 17.7995 -10.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4697 16.8673 -11.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2783 15.7167 -9.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9258 17.3419 -7.9871 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3391 16.7091 -8.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2148 18.2417 -9.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1391 19.7182 -7.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8235 20.3186 -7.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2725 19.4185 -9.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4022 17.6102 -6.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8636 19.3060 -5.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4788 17.7653 -11.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -54.316120 > <Chemgauss3 Steric> -63.750996 > <Chemgauss3 Desolvation> 35.071918 > <Chemgauss3 Acc> -20.921602 > <Chemgauss3 Donor> -4.715435 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.8110 18.3568 -9.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6928 17.6313 -9.5553 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1395 17.9661 -8.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5985 18.9107 -7.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7622 19.5934 -7.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3754 19.3061 -8.9895 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2988 20.5689 -6.9582 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8108 20.8061 -6.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1112 21.0822 -7.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7717 18.9789 -6.3829 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8273 18.0922 -6.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0067 17.4524 -7.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1411 16.4170 -8.3759 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0749 16.9457 -9.3233 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8034 15.7266 -10.1824 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1936 15.1160 -10.3292 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9300 15.4850 -9.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9473 15.6415 -11.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2231 15.0267 -11.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2541 15.4099 -12.7972 P 0 0 2 0 0 0 0 0 0 0 0 0 22.4014 16.9155 -12.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8726 14.6395 -14.0429 O 0 5 0 0 0 0 0 0 0 0 0 0 23.6322 14.7709 -12.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1463 14.7293 -12.8082 P 0 0 1 0 0 0 0 0 0 0 0 0 25.0428 14.1208 -14.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4984 16.4435 -12.9623 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4738 16.9668 -14.3624 P 0 0 0 0 0 0 0 0 0 0 0 0 27.3805 18.0557 -13.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2103 15.7039 -14.7979 O 0 5 0 0 0 0 0 0 0 0 0 0 25.4312 17.4658 -15.3580 O 0 5 0 0 0 0 0 0 0 0 0 0 25.1429 17.1317 -12.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0792 14.1339 -11.7756 O 0 5 0 0 0 0 0 0 0 0 0 0 20.0728 16.7226 -11.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4022 15.3999 -12.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1549 14.0188 -10.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9733 14.8137 -9.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8286 14.0559 -10.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3067 15.9571 -11.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9309 17.3993 -8.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1986 18.1775 -8.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4649 17.7678 -9.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7032 15.8832 -7.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9947 17.8707 -5.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3277 18.1530 -10.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -50.029724 > <Chemgauss3 Steric> -58.437996 > <Chemgauss3 Desolvation> 26.702433 > <Chemgauss3 Acc> -15.976658 > <Chemgauss3 Donor> -2.317504 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 20.8508 19.5431 -5.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3174 18.6342 -6.3878 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1805 18.3477 -7.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4499 18.8730 -7.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8871 19.8015 -6.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0667 20.1388 -5.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1614 20.3851 -6.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7771 20.0927 -7.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4753 21.0160 -6.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0384 18.3436 -8.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1433 17.5116 -9.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0005 17.4795 -8.4127 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8174 16.6642 -8.6781 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8235 17.3067 -9.6336 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1162 16.0896 -10.1963 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2526 15.0788 -10.3147 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2116 15.4194 -9.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9557 15.1317 -11.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6538 13.9144 -11.8595 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0219 13.9137 -12.7571 P 0 0 2 0 0 0 0 0 0 0 0 0 21.7584 14.6955 -14.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5796 12.5081 -12.8201 O 0 5 0 0 0 0 0 0 0 0 0 0 22.9849 14.8098 -11.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5395 15.2795 -11.9671 P 0 0 1 0 0 0 0 0 0 0 0 0 25.3501 14.0258 -12.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4452 16.2074 -13.4559 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8307 16.1180 -14.5775 P 0 0 0 0 0 0 0 0 0 0 0 0 25.9705 17.5410 -15.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9926 15.6616 -13.7007 O 0 5 0 0 0 0 0 0 0 0 0 0 25.3835 15.0955 -15.6174 O 0 5 0 0 0 0 0 0 0 0 0 0 23.6178 16.7682 -13.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9047 16.2157 -10.8350 O 0 5 0 0 0 0 0 0 0 0 0 0 20.6661 15.9595 -11.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2243 15.2580 -12.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9086 14.0542 -10.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1685 15.6072 -9.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7449 14.8342 -9.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5822 16.2835 -11.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9502 18.1951 -8.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4877 18.9389 -8.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3408 17.8529 -10.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3683 16.4494 -7.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2643 16.9102 -10.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2208 19.8357 -4.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -47.971436 > <Chemgauss3 Steric> -56.468704 > <Chemgauss3 Desolvation> 34.141125 > <Chemgauss3 Acc> -21.375908 > <Chemgauss3 Donor> -4.267947 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 19.6601 17.2112 -7.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6078 17.3807 -8.2599 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3800 18.4377 -7.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2738 19.2749 -6.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2560 18.9963 -5.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4367 17.9426 -6.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0753 19.7935 -4.8177 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7165 20.5411 -4.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3663 19.5478 -4.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2390 20.2496 -6.9046 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9197 20.0092 -8.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4370 18.9215 -8.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9632 18.3871 -9.9379 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9777 17.2681 -9.7577 C 0 0 1 0 0 0 0 0 0 0 0 0 23.8481 16.5285 -11.0746 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3501 16.6148 -11.3500 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8876 17.8312 -10.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5710 15.4447 -10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1971 15.6209 -11.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1190 14.5014 -10.5519 P 0 0 2 0 0 0 0 0 0 0 0 0 17.7259 15.0117 -10.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4906 14.0486 -9.1564 O 0 5 0 0 0 0 0 0 0 0 0 0 19.4630 13.2934 -11.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3963 13.2426 -13.2289 P 0 0 1 0 0 0 0 0 0 0 0 0 19.6862 11.8134 -13.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6963 13.5843 -13.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8970 12.7477 -14.8699 P 0 0 0 0 0 0 0 0 0 0 0 0 15.9741 13.8057 -15.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0471 12.3350 -15.7833 O 0 5 0 0 0 0 0 0 0 0 0 0 16.1743 11.5843 -14.1982 O 0 5 0 0 0 0 0 0 0 0 0 0 17.1660 14.2252 -12.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2193 14.3820 -13.7908 O 0 5 0 0 0 0 0 0 0 0 0 0 21.7016 15.4103 -9.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9158 14.5076 -11.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1376 16.6993 -12.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5455 17.2451 -12.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4343 16.7364 -12.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2466 15.5092 -11.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2794 17.7686 -9.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2671 18.2236 -8.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6993 16.6140 -8.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3886 19.2605 -10.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7647 20.5834 -8.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9863 16.3751 -7.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -57.545662 > <Chemgauss3 Steric> -73.853493 > <Chemgauss3 Desolvation> 36.392467 > <Chemgauss3 Acc> -11.867089 > <Chemgauss3 Donor> -8.217545 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.7074 19.5710 -6.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7204 18.8561 -7.7599 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4871 18.4173 -8.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3264 18.6317 -7.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4427 19.3850 -6.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6597 19.8608 -5.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3166 19.6520 -5.3651 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4143 19.3349 -5.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4135 20.2359 -4.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2545 18.0283 -7.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7544 17.4576 -9.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1034 17.6649 -9.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9610 17.1703 -10.2008 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4890 15.7619 -9.9740 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7514 15.3057 -11.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5860 15.9289 -12.1576 C 0 0 2 0 0 0 0 0 0 0 0 0 21.2180 17.1261 -11.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3686 15.0178 -12.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3429 15.6862 -12.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7795 15.3624 -12.5838 P 0 0 2 0 0 0 0 0 0 0 0 0 16.9051 16.3223 -13.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6270 15.2233 -11.0845 O 0 5 0 0 0 0 0 0 0 0 0 0 17.6466 13.8796 -13.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8463 13.3878 -14.8028 P 0 0 1 0 0 0 0 0 0 0 0 0 19.3085 13.5867 -15.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5212 11.6675 -14.6573 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4739 10.5547 -15.6771 P 0 0 0 0 0 0 0 0 0 0 0 0 17.4692 9.4886 -16.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9758 11.4319 -16.8198 O 0 5 0 0 0 0 0 0 0 0 0 0 19.5662 10.0549 -14.7369 O 0 5 0 0 0 0 0 0 0 0 0 0 16.8245 11.3025 -13.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7684 14.0136 -15.6617 O 0 5 0 0 0 0 0 0 0 0 0 0 20.0138 14.7868 -11.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6222 14.0927 -12.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8783 16.2329 -13.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9695 15.8843 -11.8641 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0933 15.5653 -12.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8336 14.2191 -11.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6498 15.7577 -9.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3870 16.0621 -8.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7287 15.1268 -9.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7806 17.9186 -10.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1938 16.8858 -9.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6660 19.9684 -6.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -51.490845 > <Chemgauss3 Steric> -65.077263 > <Chemgauss3 Desolvation> 36.648796 > <Chemgauss3 Acc> -17.308743 > <Chemgauss3 Donor> -5.753643 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 19.7704 17.3462 -7.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6982 17.7407 -8.3938 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4334 18.7473 -7.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3099 19.3413 -6.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3157 18.8454 -5.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5342 17.8281 -6.2505 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1200 19.3884 -4.5331 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7346 20.1084 -4.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4298 18.9858 -3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2367 20.3413 -6.4969 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9113 20.3549 -7.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4615 19.4074 -8.5085 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9909 19.1576 -9.8473 C 0 0 1 0 0 0 0 0 0 0 0 0 24.0497 18.0669 -9.9017 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9308 17.6027 -11.3399 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4271 17.6826 -11.5842 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9270 18.7275 -10.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7011 16.3886 -11.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3176 16.5659 -11.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4145 15.2762 -11.9381 P 0 0 2 0 0 0 0 0 0 0 0 0 17.9627 15.7020 -11.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8426 14.0641 -11.1392 O 0 5 0 0 0 0 0 0 0 0 0 0 19.9381 15.0944 -13.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5203 14.0098 -14.6238 P 0 0 1 0 0 0 0 0 0 0 0 0 20.4450 14.2392 -15.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9551 12.4990 -13.8399 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6165 11.1946 -14.8630 P 0 0 0 0 0 0 0 0 0 0 0 0 19.9963 9.9235 -14.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1402 11.5446 -16.2693 O 0 5 0 0 0 0 0 0 0 0 0 0 22.1239 11.3097 -14.6589 O 0 5 0 0 0 0 0 0 0 0 0 0 19.8560 12.3675 -12.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0185 14.0443 -14.8103 O 0 5 0 0 0 0 0 0 0 0 0 0 21.8473 16.1424 -10.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0755 15.5738 -11.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1972 17.9728 -12.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5867 18.5370 -12.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4841 18.1991 -13.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3683 16.6158 -11.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3342 18.5631 -9.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3161 18.8348 -8.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8076 17.2473 -9.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3753 20.1394 -10.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7289 21.0222 -7.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1271 16.5319 -7.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -57.002838 > <Chemgauss3 Steric> -57.651527 > <Chemgauss3 Desolvation> 33.184734 > <Chemgauss3 Acc> -20.922493 > <Chemgauss3 Donor> -11.613541 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.8708 18.4161 -10.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7766 17.6398 -9.8872 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1302 17.9648 -8.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4815 18.9447 -7.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6310 19.6786 -8.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3348 19.4040 -9.2424 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0613 20.6924 -7.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5070 20.9182 -6.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8652 21.2408 -7.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5809 18.9888 -6.8084 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6982 18.0530 -7.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9881 17.4046 -8.2604 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2130 16.3192 -8.8571 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1886 16.7802 -9.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0344 15.5361 -10.7351 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4591 14.9927 -10.7782 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0954 15.4157 -9.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2663 15.5360 -11.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5703 14.9844 -11.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6605 15.3993 -13.0430 P 0 0 2 0 0 0 0 0 0 0 0 0 24.0014 14.8119 -12.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5260 16.8747 -13.3525 O 0 5 0 0 0 0 0 0 0 0 0 0 22.0653 14.5492 -14.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3802 13.0275 -14.8104 P 0 0 1 0 0 0 0 0 0 0 0 0 22.3476 12.1425 -13.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9629 12.6950 -15.7937 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3116 11.0334 -15.7740 P 0 0 0 0 0 0 0 0 0 0 0 0 19.8923 10.7815 -17.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4844 10.1777 -15.3054 O 0 5 0 0 0 0 0 0 0 0 0 0 19.1534 11.1150 -14.7845 O 0 5 0 0 0 0 0 0 0 0 0 0 20.5046 13.4285 -16.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5986 13.0493 -15.7084 O 0 5 0 0 0 0 0 0 0 0 0 0 20.3342 16.6231 -11.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7960 15.2539 -12.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4760 13.8945 -10.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2029 14.5945 -10.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1346 13.8216 -10.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5918 15.7273 -11.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9800 17.1874 -9.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1744 17.9857 -8.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5788 17.6110 -10.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7436 15.7780 -8.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8353 17.8008 -6.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4579 18.2238 -10.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -44.601654 > <Chemgauss3 Steric> -56.435631 > <Chemgauss3 Desolvation> 24.889746 > <Chemgauss3 Acc> -12.262419 > <Chemgauss3 Donor> -0.793344 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.9229 18.1975 -9.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7574 17.5219 -9.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0584 17.9483 -8.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4229 18.9349 -7.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6485 19.5587 -7.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4084 19.1779 -8.5526 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0973 20.5708 -6.6316 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5057 20.8765 -5.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9610 21.0399 -6.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4544 19.0985 -6.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5183 18.2275 -6.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8385 17.5066 -7.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0201 16.4639 -8.3768 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1188 16.9626 -9.4960 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9228 15.6994 -10.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2950 15.0388 -10.2218 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8714 15.4611 -8.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2312 15.4618 -11.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4754 14.8072 -11.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6802 15.0801 -12.2423 P 0 0 2 0 0 0 0 0 0 0 0 0 23.9332 14.4013 -11.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6961 16.5465 -12.6162 O 0 5 0 0 0 0 0 0 0 0 0 0 22.1106 14.2276 -13.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7530 12.6399 -13.6614 P 0 0 1 0 0 0 0 0 0 0 0 0 20.5766 12.3693 -12.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2104 12.5660 -15.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8771 11.4451 -15.7200 P 0 0 0 0 0 0 0 0 0 0 0 0 20.2633 10.8655 -17.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8954 10.4319 -14.5797 O 0 5 0 0 0 0 0 0 0 0 0 0 18.6472 12.3472 -15.7445 O 0 5 0 0 0 0 0 0 0 0 0 0 21.6246 13.1578 -16.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0277 11.8342 -13.5301 O 0 5 0 0 0 0 0 0 0 0 0 0 20.3871 16.5413 -11.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8105 15.1784 -12.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2190 13.9432 -10.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9652 14.8602 -9.6651 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8746 14.0709 -10.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5732 15.8832 -11.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9074 17.4944 -8.9996 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1297 18.2960 -8.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6227 17.7312 -10.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4435 16.0012 -7.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5943 18.0739 -6.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5566 17.9185 -10.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -49.183449 > <Chemgauss3 Steric> -64.508087 > <Chemgauss3 Desolvation> 29.018906 > <Chemgauss3 Acc> -11.611927 > <Chemgauss3 Donor> -2.082343 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.9597 17.2266 -9.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7054 17.1847 -9.4253 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5564 18.0992 -8.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5109 18.9881 -7.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7668 18.9340 -8.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 18.0335 -9.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7949 19.7992 -8.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6049 20.4926 -7.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6777 19.7762 -8.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9947 19.7726 -6.9865 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7492 19.3682 -6.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4364 18.3557 -7.7168 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1432 17.6841 -7.8245 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2233 18.2763 -8.8812 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3359 17.0912 -9.2070 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3147 15.9232 -9.1372 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3407 16.3053 -8.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9800 15.6258 -10.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9759 15.2927 -11.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4107 14.9239 -12.9498 P 0 0 2 0 0 0 0 0 0 0 0 0 20.3972 15.9672 -13.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1722 14.6062 -13.7595 O 0 5 0 0 0 0 0 0 0 0 0 0 20.2216 13.5318 -12.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9806 12.5183 -13.7090 P 0 0 1 0 0 0 0 0 0 0 0 0 21.4228 11.3179 -12.8994 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6535 12.0440 -14.7578 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6352 10.3654 -15.3640 P 0 0 0 0 0 0 0 0 0 0 0 0 19.1441 10.4952 -16.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0844 9.9063 -15.2374 O 0 5 0 0 0 0 0 0 0 0 0 0 18.6632 9.6570 -14.4256 O 0 5 0 0 0 0 0 0 0 0 0 0 18.8983 12.6956 -15.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9841 13.3063 -14.5234 O 0 5 0 0 0 0 0 0 0 0 0 0 20.6682 14.7854 -10.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5246 16.5034 -10.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8353 15.0122 -8.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3568 16.9332 -8.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8174 16.1685 -8.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8085 17.1847 -10.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5031 19.3883 -8.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1491 20.0939 -8.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7898 18.5864 -9.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6965 17.7230 -6.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0322 19.7669 -6.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1725 16.5188 -10.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -56.854340 > <Chemgauss3 Steric> -65.454643 > <Chemgauss3 Desolvation> 35.481754 > <Chemgauss3 Acc> -23.875549 > <Chemgauss3 Donor> -3.005906 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 21.0359 19.5953 -5.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5488 18.6195 -6.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3225 18.4712 -7.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4682 19.1834 -7.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8691 20.1636 -6.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1343 20.3685 -5.7302 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0199 20.9338 -7.0911 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5813 20.7411 -7.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3177 21.6021 -6.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9928 18.7539 -8.9452 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1810 17.7979 -9.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1532 17.5900 -8.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0828 16.6060 -8.6091 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8978 17.0944 -9.4283 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3196 15.7866 -9.9316 C 0 0 1 0 0 0 0 0 0 0 0 0 19.5727 14.9601 -10.2033 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5844 15.4378 -9.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0955 15.1244 -11.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9402 14.0277 -11.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1772 14.2379 -12.9758 P 0 0 2 0 0 0 0 0 0 0 0 0 21.6514 14.9760 -14.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9279 12.9333 -13.1340 O 0 5 0 0 0 0 0 0 0 0 0 0 23.1026 15.2655 -12.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5371 15.9661 -12.4539 P 0 0 1 0 0 0 0 0 0 0 0 0 24.9809 16.7002 -11.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5586 14.5552 -12.6818 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2533 14.6613 -12.1317 P 0 0 0 0 0 0 0 0 0 0 0 0 28.0399 13.9168 -13.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5352 16.1594 -12.0761 O 0 5 0 0 0 0 0 0 0 0 0 0 27.2315 13.9711 -10.7715 O 0 5 0 0 0 0 0 0 0 0 0 0 25.1981 13.6875 -13.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4196 16.6976 -13.7739 O 0 5 0 0 0 0 0 0 0 0 0 0 20.6663 16.0503 -11.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2641 15.1417 -12.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4118 13.8944 -9.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5741 15.1623 -8.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2267 14.3357 -9.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6558 15.9012 -10.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9862 17.8376 -8.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4407 18.6529 -8.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2294 17.7159 -10.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7919 16.3215 -7.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2847 17.2254 -10.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4721 19.7856 -4.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -51.377781 > <Chemgauss3 Steric> -60.085003 > <Chemgauss3 Desolvation> 36.238125 > <Chemgauss3 Acc> -26.166836 > <Chemgauss3 Donor> -1.364068 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 20.5172 19.4584 -5.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8539 18.5320 -6.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5285 18.2456 -7.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7354 18.7861 -7.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3209 19.7319 -6.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6944 20.0702 -5.6689 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5453 20.3316 -7.1631 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0223 20.0389 -7.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9733 20.9754 -6.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1193 18.2514 -8.8614 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1634 17.4013 -9.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1770 17.3625 -8.2238 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9783 16.5278 -8.2627 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8177 17.1449 -9.0280 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0394 15.9115 -9.4417 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1514 14.9152 -9.7547 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2753 15.2814 -8.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5975 14.9614 -11.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6339 14.0136 -11.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3069 13.8480 -12.8786 P 0 0 2 0 0 0 0 0 0 0 0 0 19.1930 13.7678 -13.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3814 12.7836 -12.8254 O 0 5 0 0 0 0 0 0 0 0 0 0 21.0298 15.3071 -13.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5276 15.8001 -12.5864 P 0 0 1 0 0 0 0 0 0 0 0 0 22.9000 15.0343 -11.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4824 15.1969 -13.9321 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1245 14.5934 -13.5786 P 0 0 0 0 0 0 0 0 0 0 0 0 25.9595 15.0741 -14.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4863 15.2502 -12.2502 O 0 5 0 0 0 0 0 0 0 0 0 0 24.9417 13.0806 -13.5069 O 0 5 0 0 0 0 0 0 0 0 0 0 23.1109 15.1684 -14.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5708 17.3131 -12.6015 O 0 5 0 0 0 0 0 0 0 0 0 0 18.9728 15.9560 -11.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7622 14.7135 -11.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8648 13.8883 -9.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2877 15.4276 -8.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8104 14.6440 -8.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3417 16.0867 -10.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0658 18.0292 -8.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6415 18.7843 -8.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1730 17.6885 -9.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7207 16.3189 -7.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1305 16.7909 -10.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0441 19.7523 -4.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -47.073658 > <Chemgauss3 Steric> -63.381184 > <Chemgauss3 Desolvation> 31.919828 > <Chemgauss3 Acc> -12.645876 > <Chemgauss3 Donor> -2.966434 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.4900 17.1748 -10.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2471 16.8805 -9.8007 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8885 17.7164 -8.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6377 18.7521 -8.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9042 18.9558 -8.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3327 18.1480 -9.8178 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7324 19.9840 -8.3359 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3864 20.6046 -7.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6220 20.1439 -8.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9423 19.3903 -7.2834 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7914 18.7544 -7.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7114 17.7319 -8.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5741 16.8333 -8.3075 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6022 17.2783 -9.3896 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9693 15.9595 -9.7874 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1479 14.9947 -9.7033 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0438 15.5298 -8.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9110 14.8743 -11.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9862 13.9698 -10.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9818 13.6488 -12.0910 P 0 0 2 0 0 0 0 0 0 0 0 0 23.1268 12.7978 -11.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2508 14.9265 -12.8563 O 0 5 0 0 0 0 0 0 0 0 0 0 20.9929 12.7065 -12.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2375 11.9658 -14.4237 P 0 0 1 0 0 0 0 0 0 0 0 0 22.3010 10.9124 -14.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6886 11.1729 -14.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6920 9.5691 -15.4492 P 0 0 0 0 0 0 0 0 0 0 0 0 18.4650 9.5956 -16.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0205 9.5213 -16.1975 O 0 5 0 0 0 0 0 0 0 0 0 0 19.5913 8.5984 -14.2768 O 0 5 0 0 0 0 0 0 0 0 0 0 18.8080 11.5988 -14.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4159 13.0186 -15.4966 O 0 5 0 0 0 0 0 0 0 0 0 0 20.3071 15.8474 -11.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2529 14.4957 -11.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8345 13.9971 -9.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9970 15.5847 -8.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6228 14.7414 -9.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4727 15.9853 -10.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6652 18.2173 -8.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1580 19.0251 -8.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1352 17.7200 -10.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0872 16.7520 -7.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9839 18.9864 -6.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8649 16.5477 -11.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -58.242352 > <Chemgauss3 Steric> -57.957653 > <Chemgauss3 Desolvation> 32.472023 > <Chemgauss3 Acc> -30.822769 > <Chemgauss3 Donor> -1.933959 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 19.7723 18.8858 -5.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5272 17.9369 -6.5143 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5202 17.8954 -7.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6595 18.6838 -7.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7981 19.6263 -6.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8321 19.7240 -5.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9226 20.4682 -6.3812 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6528 20.3545 -7.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0262 21.1077 -5.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4501 18.3558 -8.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8034 17.3857 -9.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6282 17.0714 -8.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6769 16.0442 -8.9168 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6629 16.5201 -9.9459 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2879 15.2175 -10.6246 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6200 14.4750 -10.6618 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3832 14.9472 -9.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4191 14.7527 -11.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6365 14.0309 -11.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6995 14.1449 -13.1012 P 0 0 2 0 0 0 0 0 0 0 0 0 23.9692 13.4224 -12.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7480 15.5764 -13.5902 O 0 5 0 0 0 0 0 0 0 0 0 0 21.9166 13.2431 -14.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4532 11.6764 -14.1881 P 0 0 1 0 0 0 0 0 0 0 0 0 20.3970 11.5513 -13.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6878 11.5191 -15.7615 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2529 10.4646 -15.8835 P 0 0 0 0 0 0 0 0 0 0 0 0 19.4197 9.7645 -17.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3670 9.5370 -14.6778 O 0 5 0 0 0 0 0 0 0 0 0 0 18.0840 11.4427 -15.8204 O 0 5 0 0 0 0 0 0 0 0 0 0 21.0328 12.0279 -16.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6863 10.7989 -14.1592 O 0 5 0 0 0 0 0 0 0 0 0 0 20.6382 15.8186 -12.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8569 14.4294 -12.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4859 13.3913 -10.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3799 14.4927 -9.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1710 13.6734 -10.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8151 15.3505 -11.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5613 17.1659 -9.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8947 17.9851 -8.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1243 17.2083 -10.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1923 15.6821 -7.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1333 16.8763 -10.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0189 18.9909 -4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -49.125511 > <Chemgauss3 Steric> -62.593338 > <Chemgauss3 Desolvation> 33.039288 > <Chemgauss3 Acc> -17.053471 > <Chemgauss3 Donor> -2.517986 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 18.2843 15.4691 -10.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4395 16.1642 -10.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5592 16.7286 -9.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6638 16.6484 -8.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5090 15.9015 -8.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3217 15.3028 -9.7888 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5464 15.7663 -7.5727 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7181 16.1743 -6.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7445 15.1855 -7.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1237 17.3554 -7.2947 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2776 17.8560 -7.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5848 17.5043 -8.9717 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7879 17.8911 -9.7051 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9152 16.8728 -9.6280 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6879 17.1818 -10.8950 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5735 17.5091 -11.8840 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4775 18.0405 -11.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0749 16.2868 -12.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1550 15.7357 -13.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1847 14.1255 -13.6643 P 0 0 2 0 0 0 0 0 0 0 0 0 23.3707 13.4086 -12.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1060 13.8427 -14.8312 O 0 5 0 0 0 0 0 0 0 0 0 0 21.6422 13.9086 -14.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8554 12.5599 -14.6394 P 0 0 1 0 0 0 0 0 0 0 0 0 20.7665 11.6501 -13.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2588 13.2037 -14.9898 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8494 12.1760 -14.6120 P 0 0 0 0 0 0 0 0 0 0 0 0 16.8885 12.4225 -15.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4200 10.7621 -14.5633 O 0 5 0 0 0 0 0 0 0 0 0 0 17.3677 12.7101 -13.2667 O 0 5 0 0 0 0 0 0 0 0 0 0 19.1286 14.1454 -15.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4719 12.0645 -15.9301 O 0 5 0 0 0 0 0 0 0 0 0 0 21.2813 16.5728 -13.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6980 15.5394 -11.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8777 18.2865 -12.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4832 18.3503 -10.6945 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9552 18.5063 -11.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3540 16.3734 -11.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6885 17.0304 -8.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1149 16.8125 -7.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5238 15.8480 -9.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0854 18.8841 -9.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9298 18.4755 -7.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1022 14.9754 -11.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -49.874100 > <Chemgauss3 Steric> -59.653816 > <Chemgauss3 Desolvation> 32.096989 > <Chemgauss3 Acc> -21.855219 > <Chemgauss3 Donor> -0.462057 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.5682 19.7083 -6.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5523 19.1167 -8.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3841 18.4886 -8.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3092 18.4190 -7.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4472 19.0702 -6.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6016 19.7257 -5.9539 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4066 19.0519 -5.2797 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5400 18.6039 -5.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5078 19.5664 -4.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2853 17.6883 -7.9947 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7296 17.3206 -9.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9967 17.7810 -9.4201 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7775 17.5529 -10.6338 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5627 16.2501 -10.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7103 15.9828 -12.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3660 16.4498 -12.6647 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8977 17.4875 -11.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3229 15.3418 -12.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1138 15.8741 -13.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8110 14.8957 -13.3650 P 0 0 2 0 0 0 0 0 0 0 0 0 16.7820 15.6030 -14.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4365 14.3459 -12.0056 O 0 5 0 0 0 0 0 0 0 0 0 0 18.4756 13.6904 -14.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1300 12.0943 -14.3023 P 0 0 1 0 0 0 0 0 0 0 0 0 16.7376 11.9677 -14.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2981 11.5349 -15.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7912 10.2346 -16.6019 P 0 0 0 0 0 0 0 0 0 0 0 0 20.0311 9.3561 -16.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6240 9.5630 -15.8852 O 0 5 0 0 0 0 0 0 0 0 0 0 18.4059 10.9827 -17.8743 O 0 5 0 0 0 0 0 0 0 0 0 0 20.2352 11.9489 -15.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4630 11.4709 -12.9637 O 0 5 0 0 0 0 0 0 0 0 0 0 20.1476 14.9580 -11.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6599 14.5307 -13.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4668 16.8944 -13.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7400 16.8153 -12.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7963 16.6093 -13.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9616 14.9442 -12.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8028 16.3841 -9.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6106 16.5522 -9.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9903 15.4458 -10.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4373 18.4447 -10.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1841 16.7253 -9.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4782 20.2436 -6.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -50.522217 > <Chemgauss3 Steric> -65.991142 > <Chemgauss3 Desolvation> 34.788292 > <Chemgauss3 Acc> -14.870156 > <Chemgauss3 Donor> -4.449219 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.3142 16.4261 -12.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5793 16.4455 -11.5168 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1625 17.2239 -10.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3466 17.9326 -10.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0120 17.8322 -11.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4802 17.0624 -12.9178 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2198 18.5178 -12.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5788 19.1214 -11.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6587 18.4699 -13.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6293 18.6172 -9.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6353 18.3301 -8.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7214 17.4891 -9.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5051 16.9788 -8.6993 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2630 17.8077 -8.9887 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1643 16.7802 -8.8014 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7976 15.5181 -9.3785 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2250 15.6528 -9.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5261 15.3449 -10.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1608 14.1577 -11.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0336 13.7213 -12.8798 P 0 0 2 0 0 0 0 0 0 0 0 0 19.9318 12.5264 -13.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1447 14.9527 -13.7527 O 0 5 0 0 0 0 0 0 0 0 0 0 17.4807 13.2129 -12.8971 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5681 12.6114 -14.1117 P 0 0 1 0 0 0 0 0 0 0 0 0 16.6298 13.6141 -15.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4924 11.1858 -14.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5494 10.7426 -16.2863 P 0 0 0 0 0 0 0 0 0 0 0 0 17.4724 9.2190 -16.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3271 11.4283 -16.8886 O 0 5 0 0 0 0 0 0 0 0 0 0 18.8865 11.3067 -16.7562 O 0 5 0 0 0 0 0 0 0 0 0 0 18.0032 10.6316 -13.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2337 12.1678 -13.5515 O 0 5 0 0 0 0 0 0 0 0 0 0 18.9274 16.1938 -11.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4528 15.2654 -11.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4761 14.6173 -8.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9309 16.5819 -7.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2252 15.9212 -7.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2130 17.0627 -9.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1473 18.9082 -8.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8883 19.5096 -8.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2683 18.1793 -10.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7301 16.9193 -7.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5239 18.6979 -7.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9169 15.8196 -13.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -58.641106 > <Chemgauss3 Steric> -66.448975 > <Chemgauss3 Desolvation> 28.218323 > <Chemgauss3 Acc> -17.185810 > <Chemgauss3 Donor> -3.224650 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.6079 17.3500 -9.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3424 17.0904 -9.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9744 17.9316 -8.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7346 18.9420 -7.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0246 19.1108 -8.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4636 18.2957 -9.3459 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8653 20.1117 -7.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5134 20.7387 -7.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7738 20.2473 -8.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0240 19.5955 -6.8884 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8532 18.9936 -6.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7748 17.9785 -7.7794 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6188 17.1149 -8.0093 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6986 17.5939 -9.1218 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0414 16.2964 -9.5491 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1875 15.2967 -9.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0634 15.8001 -8.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9919 15.1603 -10.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0331 14.2235 -10.5013 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0620 13.8794 -11.7262 P 0 0 2 0 0 0 0 0 0 0 0 0 23.1632 12.9924 -11.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3949 15.1524 -12.4740 O 0 5 0 0 0 0 0 0 0 0 0 0 21.0777 12.9713 -12.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3501 12.2308 -14.0933 P 0 0 1 0 0 0 0 0 0 0 0 0 22.3737 11.1453 -13.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7880 11.4854 -14.3939 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7715 9.8861 -15.1862 P 0 0 0 0 0 0 0 0 0 0 0 0 18.5782 9.9535 -16.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1233 9.8027 -15.8882 O 0 5 0 0 0 0 0 0 0 0 0 0 19.6015 8.9130 -14.0238 O 0 5 0 0 0 0 0 0 0 0 0 0 18.9099 11.9356 -14.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5967 13.2832 -15.1530 O 0 5 0 0 0 0 0 0 0 0 0 0 20.4265 16.1227 -10.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3507 14.8053 -11.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8334 14.3071 -9.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0252 15.9457 -8.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6369 15.1153 -8.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5801 16.3417 -10.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7733 18.5578 -8.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2814 19.3495 -8.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2737 18.0238 -9.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0952 17.0430 -7.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0297 19.2461 -6.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9919 16.7160 -10.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -56.521282 > <Chemgauss3 Steric> -58.702721 > <Chemgauss3 Desolvation> 33.513321 > <Chemgauss3 Acc> -28.060061 > <Chemgauss3 Donor> -3.271830 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.5441 17.4600 -10.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3706 17.2614 -9.4889 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2276 18.1416 -8.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1172 19.1351 -8.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2925 19.2395 -8.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5040 18.3823 -9.8749 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2510 20.2190 -8.5351 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0623 20.8774 -7.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0689 20.3079 -9.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 22.6313 19.8415 -7.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4675 19.2877 -6.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1788 18.2532 -7.6191 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9713 17.4308 -7.5938 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8704 17.9173 -8.5240 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0990 16.6365 -8.7740 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2116 15.5952 -8.8444 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2878 16.0897 -8.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7473 15.3937 -10.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6872 14.9504 -11.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9812 14.6520 -12.6655 P 0 0 2 0 0 0 0 0 0 0 0 0 19.7736 15.8118 -13.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7036 14.1943 -13.3354 O 0 5 0 0 0 0 0 0 0 0 0 0 19.9787 13.3660 -12.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7277 12.4621 -13.6564 P 0 0 1 0 0 0 0 0 0 0 0 0 21.4013 11.3164 -12.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3536 11.8406 -14.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4652 10.1781 -15.1970 P 0 0 0 0 0 0 0 0 0 0 0 0 18.7979 10.2613 -16.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9637 9.8970 -15.2481 O 0 5 0 0 0 0 0 0 0 0 0 0 18.7008 9.3479 -14.1706 O 0 5 0 0 0 0 0 0 0 0 0 0 18.5026 12.3981 -14.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5282 13.3739 -14.5614 O 0 5 0 0 0 0 0 0 0 0 0 0 20.5381 14.6420 -10.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1386 16.3342 -10.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8924 14.6292 -8.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2721 16.3510 -7.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8022 15.5289 -7.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4566 16.6746 -9.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0849 18.9289 -7.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6586 19.7059 -7.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2886 18.3024 -9.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6451 17.4053 -6.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7951 19.5896 -5.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7459 16.7910 -10.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -56.926132 > <Chemgauss3 Steric> -64.861855 > <Chemgauss3 Desolvation> 36.346146 > <Chemgauss3 Acc> -26.770651 > <Chemgauss3 Donor> -1.639771 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.3634 19.5310 -7.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2916 18.7284 -7.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1840 18.3694 -9.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0182 18.7343 -10.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0897 19.5654 -9.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2599 19.9679 -8.4534 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9866 19.9848 -10.7335 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8779 19.6426 -11.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 25.7785 20.5446 -10.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5939 18.1744 -11.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5216 17.4816 -10.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2327 17.5689 -9.5681 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1145 16.9213 -8.8860 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8200 17.7192 -8.9229 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7855 16.6233 -8.7586 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3911 15.4805 -9.5676 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8256 15.6590 -9.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9571 15.4912 -11.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1741 14.2025 -11.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5194 14.0590 -13.1668 P 0 0 2 0 0 0 0 0 0 0 0 0 17.5410 14.9128 -13.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7073 12.5969 -13.5095 O 0 5 0 0 0 0 0 0 0 0 0 0 19.9808 14.7896 -13.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4834 14.1789 -12.9986 P 0 0 1 0 0 0 0 0 0 0 0 0 21.4829 13.4308 -11.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5557 13.0193 -14.3163 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4380 11.4943 -14.0308 P 0 0 0 0 0 0 0 0 0 0 0 0 23.1563 11.2281 -15.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3692 11.8135 -12.8655 O 0 5 0 0 0 0 0 0 0 0 0 0 21.3314 10.4974 -13.7012 O 0 5 0 0 0 0 0 0 0 0 0 0 21.0924 13.1935 -15.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4972 15.2723 -13.2592 O 0 5 0 0 0 0 0 0 0 0 0 0 18.5429 16.2217 -11.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8971 15.7383 -11.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1644 14.5018 -9.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7202 16.2322 -7.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0499 15.5345 -7.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7785 16.9171 -9.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7683 18.6875 -7.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4617 19.3445 -8.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6944 18.2230 -9.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4647 16.7302 -7.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9176 16.9018 -11.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5305 19.8718 -6.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -51.319405 > <Chemgauss3 Steric> -72.153114 > <Chemgauss3 Desolvation> 36.436180 > <Chemgauss3 Acc> -12.024536 > <Chemgauss3 Donor> -3.577932 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 27.0460 15.3297 -12.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3624 16.0940 -12.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0635 15.7589 -12.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4489 14.7802 -12.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2611 14.0593 -13.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5844 14.3445 -13.7537 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7217 13.0476 -14.5123 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7507 12.8137 -14.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3316 12.5084 -15.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1051 14.7236 -12.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9065 15.6508 -11.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0631 16.3056 -11.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1910 17.3844 -10.3354 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9098 18.7686 -10.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 23.4914 19.5232 -9.6534 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6963 18.4705 -8.8875 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2449 17.1872 -9.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2136 18.4796 -9.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5673 17.4658 -8.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9549 17.2486 -8.6567 P 0 0 2 0 0 0 0 0 0 0 0 0 18.2829 18.6028 -8.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5015 16.1174 -7.7594 O 0 5 0 0 0 0 0 0 0 0 0 0 18.9153 16.7287 -10.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0048 15.2203 -10.8274 P 0 0 1 0 0 0 0 0 0 0 0 0 17.5981 14.6610 -10.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4818 15.5625 -12.4831 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8163 14.5199 -13.7698 P 0 0 0 0 0 0 0 0 0 0 0 0 19.9796 14.3383 -14.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4048 13.2441 -13.0417 O 0 5 0 0 0 0 0 0 0 0 0 0 17.6522 15.3350 -14.3242 O 0 5 0 0 0 0 0 0 0 0 0 0 20.1046 16.3455 -12.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1293 14.4721 -10.1439 O 0 5 0 0 0 0 0 0 0 0 0 0 21.0749 18.2820 -10.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7756 19.4464 -8.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8224 18.5751 -7.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6502 19.8675 -8.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3334 20.3450 -8.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9401 20.4460 -9.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 25.0482 19.3234 -11.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2408 18.7785 -12.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0863 18.7393 -11.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2223 17.2971 -9.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9554 15.8921 -11.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1097 15.5308 -13.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -58.242962 > <Chemgauss3 Steric> -58.036083 > <Chemgauss3 Desolvation> 35.045261 > <Chemgauss3 Acc> -25.640659 > <Chemgauss3 Donor> -9.611485 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 19.8454 17.3943 -9.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6944 16.7730 -10.2382 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9439 17.2308 -10.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3685 18.1988 -9.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3981 18.7650 -8.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1135 18.3502 -8.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7397 19.7541 -7.4144 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7003 20.0187 -7.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0344 20.1151 -6.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7200 18.4073 -9.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1099 17.5810 -10.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0697 16.8467 -10.7408 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1596 15.8424 -11.7983 C 0 0 1 0 0 0 0 0 0 0 0 0 23.3348 14.4199 -11.2890 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7711 13.6148 -12.4432 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5992 14.4779 -12.9001 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9459 15.8439 -12.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2962 14.1318 -12.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2769 14.9899 -12.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7592 14.8385 -12.0828 P 0 0 2 0 0 0 0 0 0 0 0 0 16.9192 15.9708 -12.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8257 14.5821 -10.5927 O 0 5 0 0 0 0 0 0 0 0 0 0 17.3126 13.4539 -12.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5831 13.2039 -14.2675 P 0 0 1 0 0 0 0 0 0 0 0 0 17.2954 14.0786 -15.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9975 11.5241 -14.5721 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3238 11.0437 -16.2598 P 0 0 0 0 0 0 0 0 0 0 0 0 16.6921 9.6605 -16.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6364 12.1199 -17.0943 O 0 5 0 0 0 0 0 0 0 0 0 0 18.8468 11.0532 -16.3462 O 0 5 0 0 0 0 0 0 0 0 0 0 17.0728 10.8388 -13.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0841 13.3077 -14.0847 O 0 5 0 0 0 0 0 0 0 0 0 0 20.4045 14.2731 -11.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0207 13.0966 -12.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4537 14.4248 -13.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7343 13.5522 -13.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3306 13.0310 -14.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5009 12.5885 -12.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6884 14.1212 -11.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9616 14.6804 -10.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7444 14.2510 -10.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0031 16.1654 -12.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 25.1237 17.4706 -10.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8076 17.0855 -9.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -46.117962 > <Chemgauss3 Steric> -59.609386 > <Chemgauss3 Desolvation> 33.510418 > <Chemgauss3 Acc> -17.088673 > <Chemgauss3 Donor> -2.930333 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.8576 20.1463 -6.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7378 19.3999 -7.8279 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5770 18.7277 -7.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5995 18.7520 -6.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8394 19.5609 -5.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9928 20.2691 -5.6724 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9018 19.6462 -4.6893 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0317 19.1547 -4.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0723 20.2705 -3.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5501 17.9353 -7.1782 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8834 17.4240 -8.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1032 17.8737 -8.7761 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7634 17.5036 -10.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5881 16.2286 -9.9374 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5924 15.7712 -11.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1842 16.1350 -11.8431 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7747 17.2715 -11.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1804 15.0112 -11.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0584 15.2385 -12.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8140 14.1763 -12.4342 P 0 0 2 0 0 0 0 0 0 0 0 0 16.6908 14.7381 -13.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5605 13.7380 -11.0079 O 0 5 0 0 0 0 0 0 0 0 0 0 18.4985 12.9330 -13.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1029 12.8505 -14.7599 P 0 0 1 0 0 0 0 0 0 0 0 0 19.9665 14.0784 -14.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1379 11.4363 -14.6372 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6697 11.4482 -15.5533 P 0 0 0 0 0 0 0 0 0 0 0 0 21.8055 10.0189 -16.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4434 12.4878 -16.6465 O 0 5 0 0 0 0 0 0 0 0 0 0 22.7080 11.8450 -14.5085 O 0 5 0 0 0 0 0 0 0 0 0 0 19.8900 10.6341 -14.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9760 12.5442 -15.7230 O 0 5 0 0 0 0 0 0 0 0 0 0 19.8548 14.9943 -10.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6305 14.0514 -11.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1676 16.4462 -12.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5339 16.5467 -12.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5004 16.2194 -13.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8528 14.7155 -11.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8842 16.4734 -9.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7832 16.7597 -8.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0948 15.4830 -9.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3785 18.3865 -10.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2877 16.7285 -8.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7698 20.7277 -6.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -58.331234 > <Chemgauss3 Steric> -56.244030 > <Chemgauss3 Desolvation> 32.473732 > <Chemgauss3 Acc> -28.082676 > <Chemgauss3 Donor> -6.478258 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 20.0807 18.6734 -5.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7740 17.7766 -6.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7625 17.7022 -7.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9512 18.4145 -7.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1512 19.3087 -6.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1934 19.4359 -5.6389 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3287 20.0725 -6.5121 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0501 19.9354 -7.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4739 20.6759 -5.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7189 18.0738 -8.7208 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0099 17.1709 -9.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8164 16.9123 -8.7455 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7996 15.9656 -9.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8195 16.5439 -10.2073 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3598 15.2940 -10.9316 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6400 14.4672 -10.9980 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4323 14.8471 -9.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4562 14.7370 -12.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6234 13.9347 -12.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6921 14.0229 -13.4539 P 0 0 2 0 0 0 0 0 0 0 0 0 21.9217 13.9491 -14.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8459 13.0804 -13.1874 O 0 5 0 0 0 0 0 0 0 0 0 0 23.2186 15.5564 -13.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4605 16.1505 -12.3704 P 0 0 1 0 0 0 0 0 0 0 0 0 24.5773 15.2824 -11.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8197 15.8202 -13.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3690 15.3567 -12.6778 P 0 0 0 0 0 0 0 0 0 0 0 0 28.4219 16.0636 -13.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2607 15.8822 -11.2498 O 0 5 0 0 0 0 0 0 0 0 0 0 27.3817 13.8356 -12.7926 O 0 5 0 0 0 0 0 0 0 0 0 0 25.7315 15.8688 -14.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2993 17.6501 -12.2415 O 0 5 0 0 0 0 0 0 0 0 0 0 20.7450 15.7883 -12.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8742 14.4830 -13.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4348 13.3911 -10.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4057 14.6013 -10.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1434 13.8150 -10.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8971 15.4928 -11.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7626 17.2387 -9.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1491 18.0191 -9.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3255 17.2256 -10.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2919 15.6028 -8.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3059 16.6734 -10.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3356 18.8000 -4.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -46.082470 > <Chemgauss3 Steric> -53.433170 > <Chemgauss3 Desolvation> 35.425697 > <Chemgauss3 Acc> -23.779299 > <Chemgauss3 Donor> -4.295708 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 21.5995 19.9092 -6.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8348 18.9414 -6.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3870 18.4992 -7.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5684 18.9306 -8.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2670 19.9337 -7.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7675 20.4283 -6.4677 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4752 20.4312 -8.1442 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8586 20.0249 -8.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9866 21.1202 -7.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8143 18.2473 -9.4546 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8011 17.4155 -9.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9095 17.5308 -8.5449 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6817 16.7565 -8.3781 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4774 17.3407 -9.1007 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6165 16.1085 -9.2970 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6544 15.0303 -9.5929 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8662 15.4316 -8.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9604 14.8928 -11.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7671 14.5419 -11.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8038 14.3274 -13.3778 P 0 0 2 0 0 0 0 0 0 0 0 0 18.5566 15.4869 -13.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4191 13.9613 -13.8668 O 0 5 0 0 0 0 0 0 0 0 0 0 18.7490 12.9968 -13.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2733 12.1338 -14.7404 P 0 0 1 0 0 0 0 0 0 0 0 0 19.9930 10.9212 -14.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7505 11.6219 -15.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6842 9.9976 -16.1879 P 0 0 0 0 0 0 0 0 0 0 0 0 16.8223 10.1888 -17.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1425 9.6614 -16.4836 O 0 5 0 0 0 0 0 0 0 0 0 0 17.0449 9.1381 -15.1018 O 0 5 0 0 0 0 0 0 0 0 0 0 16.9157 12.2199 -15.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9706 13.0660 -15.7080 O 0 5 0 0 0 0 0 0 0 0 0 0 19.7056 14.1118 -11.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3327 15.8389 -11.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3555 14.0545 -9.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9570 15.7886 -8.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4225 14.9995 -8.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8501 16.2248 -10.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8407 18.3448 -8.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4627 19.0900 -8.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7668 17.7646 -10.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5195 16.6800 -7.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6595 16.7120 -10.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2294 20.3275 -5.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -43.554287 > <Chemgauss3 Steric> -71.840912 > <Chemgauss3 Desolvation> 36.856087 > <Chemgauss3 Acc> -7.611148 > <Chemgauss3 Donor> -0.958317 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 22.7393 19.3428 -6.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5878 18.6367 -7.8304 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3093 18.2604 -7.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2498 18.5254 -7.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5335 19.2635 -5.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8049 19.6772 -5.7662 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5190 19.5789 -5.0648 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5741 19.3081 -5.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7349 20.1514 -4.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0879 17.9791 -7.6143 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4346 17.3929 -8.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7706 17.5355 -9.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4762 17.0078 -10.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 21.9568 15.5738 -10.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0345 15.1159 -11.4530 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8225 15.8005 -12.0772 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5976 17.0088 -11.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5617 14.9501 -12.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4961 15.6727 -12.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2878 14.8527 -13.3416 P 0 0 2 0 0 0 0 0 0 0 0 0 16.2109 15.8420 -13.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9463 13.6229 -12.5282 O 0 5 0 0 0 0 0 0 0 0 0 0 18.0684 14.3771 -14.6961 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5514 13.4986 -15.9732 P 0 0 1 0 0 0 0 0 0 0 0 0 18.7588 13.2504 -16.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0949 11.9942 -15.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3929 10.4740 -16.0755 P 0 0 0 0 0 0 0 0 0 0 0 0 16.1734 9.6140 -15.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4910 10.9054 -17.5354 O 0 5 0 0 0 0 0 0 0 0 0 0 18.7000 9.9621 -15.4783 O 0 5 0 0 0 0 0 0 0 0 0 0 16.6895 11.9772 -14.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3071 14.1448 -16.5436 O 0 5 0 0 0 0 0 0 0 0 0 0 19.3118 14.7291 -10.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7095 14.0176 -12.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0132 16.0975 -13.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2190 15.6383 -12.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2239 15.3204 -12.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0509 14.0275 -11.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1995 15.5074 -9.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0536 15.8176 -8.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2245 14.9728 -9.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3148 17.7162 -10.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7683 16.8543 -9.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7457 19.6910 -6.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -55.048962 > <Chemgauss3 Steric> -49.288399 > <Chemgauss3 Desolvation> 36.490986 > <Chemgauss3 Acc> -34.310555 > <Chemgauss3 Donor> -7.940979 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.6843 16.9592 -10.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4386 16.5885 -10.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1248 17.1183 -9.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9182 17.9353 -8.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1829 18.2467 -8.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5672 17.7457 -10.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0542 19.0693 -8.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7412 19.4722 -7.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9422 19.3199 -8.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2610 18.2827 -7.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0895 17.6881 -7.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9595 16.9703 -8.5971 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7885 16.1962 -9.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8167 16.9603 -9.8887 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1314 15.8294 -10.6301 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2762 14.8462 -10.8534 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2057 15.0462 -9.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0146 15.0829 -12.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0598 14.1326 -12.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0242 14.1549 -13.5947 P 0 0 2 0 0 0 0 0 0 0 0 0 23.1458 13.1615 -13.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3267 15.5894 -13.9706 O 0 5 0 0 0 0 0 0 0 0 0 0 20.9891 13.5378 -14.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2184 12.0979 -14.7505 P 0 0 1 0 0 0 0 0 0 0 0 0 19.2457 12.0791 -13.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3172 12.2483 -16.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6918 11.5141 -16.3188 P 0 0 0 0 0 0 0 0 0 0 0 0 17.6067 10.9291 -17.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7067 10.4694 -15.2072 O 0 5 0 0 0 0 0 0 0 0 0 0 16.7564 12.6924 -16.0665 O 0 5 0 0 0 0 0 0 0 0 0 0 19.6942 12.7567 -17.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2441 10.9962 -14.9096 O 0 5 0 0 0 0 0 0 0 0 0 0 20.4406 16.0872 -12.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3318 14.9635 -13.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9329 13.8038 -10.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1614 15.2205 -9.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7531 14.5084 -10.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6214 16.1474 -11.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9211 17.7485 -9.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4456 18.4425 -8.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3520 17.6108 -10.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3142 15.8473 -8.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3011 17.7397 -6.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0246 16.5764 -11.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -55.196194 > <Chemgauss3 Steric> -50.258354 > <Chemgauss3 Desolvation> 30.171638 > <Chemgauss3 Acc> -33.380890 > <Chemgauss3 Donor> -1.728590 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 20.7532 19.2414 -5.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1307 18.3175 -6.4785 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8861 18.0017 -7.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1328 18.5126 -7.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6694 19.4591 -6.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9608 19.8262 -5.9032 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9291 20.0300 -7.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4643 19.7160 -8.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3183 20.6746 -6.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5998 17.9530 -9.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6545 17.1171 -9.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5954 17.1113 -8.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3868 16.2994 -8.6581 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3033 16.9276 -9.5212 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5352 15.7035 -9.9793 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6478 14.6814 -10.1899 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7094 15.0380 -9.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2086 14.6977 -11.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1630 14.3915 -12.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4850 14.3394 -14.1142 P 0 0 2 0 0 0 0 0 0 0 0 0 19.2885 15.5692 -14.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2191 13.9952 -14.8690 O 0 5 0 0 0 0 0 0 0 0 0 0 19.4785 13.0425 -14.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2469 12.3219 -15.4001 P 0 0 1 0 0 0 0 0 0 0 0 0 20.9062 11.0757 -14.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8885 11.8518 -16.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0099 10.3074 -17.2964 P 0 0 0 0 0 0 0 0 0 0 0 0 18.3674 10.6033 -18.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5088 10.0320 -17.3639 O 0 5 0 0 0 0 0 0 0 0 0 0 18.2264 9.3318 -16.4238 O 0 5 0 0 0 0 0 0 0 0 0 0 18.0407 12.4277 -16.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0644 13.3593 -16.1395 O 0 5 0 0 0 0 0 0 0 0 0 0 19.9984 13.9516 -11.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6077 15.6858 -11.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3203 13.6642 -9.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6879 15.2506 -8.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2210 14.4718 -9.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9087 15.8801 -10.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5082 17.8380 -8.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0803 18.5848 -8.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7385 17.4512 -10.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0415 16.1111 -7.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6799 16.4944 -10.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2140 19.5580 -4.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -50.562405 > <Chemgauss3 Steric> -56.866371 > <Chemgauss3 Desolvation> 32.686768 > <Chemgauss3 Acc> -22.550596 > <Chemgauss3 Donor> -3.832204 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.3114 19.5971 -6.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1832 18.9000 -7.8797 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9118 18.5081 -8.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8387 18.7506 -7.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0986 19.4814 -6.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3616 19.9099 -5.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0690 19.7741 -5.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1303 19.4926 -5.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2676 20.3418 -4.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6902 18.1935 -7.7123 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0583 17.6229 -8.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3953 17.7859 -9.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1219 17.2791 -10.2510 C 0 0 1 0 0 0 0 0 0 0 0 0 22.6199 15.8502 -10.0958 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7211 15.4074 -11.5421 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5075 16.0816 -12.1743 C 0 0 2 0 0 0 0 0 0 0 0 0 21.2571 17.2794 -11.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2576 15.2137 -12.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1895 15.9276 -12.7299 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7134 15.2275 -12.8219 P 0 0 2 0 0 0 0 0 0 0 0 0 16.8606 16.0395 -13.7723 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2218 14.9087 -11.4264 O 0 5 0 0 0 0 0 0 0 0 0 0 18.1210 13.8275 -13.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2028 12.5557 -14.0172 P 0 0 1 0 0 0 0 0 0 0 0 0 16.6615 12.8787 -15.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4165 11.2937 -14.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2117 10.0914 -15.4641 P 0 0 0 0 0 0 0 0 0 0 0 0 18.6483 8.7756 -14.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7262 10.1584 -15.8046 O 0 5 0 0 0 0 0 0 0 0 0 0 19.1365 10.5980 -16.5664 O 0 5 0 0 0 0 0 0 0 0 0 0 19.2303 11.2520 -13.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2616 12.1963 -12.8875 O 0 5 0 0 0 0 0 0 0 0 0 0 19.9983 14.9794 -11.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4245 14.2887 -12.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7065 16.3912 -13.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9054 15.9514 -12.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9256 15.6424 -13.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7536 14.3204 -11.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8553 15.7940 -9.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6943 16.0934 -8.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8892 15.2341 -9.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9531 18.0005 -10.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4072 17.0818 -9.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3104 19.9567 -6.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -53.391632 > <Chemgauss3 Steric> -60.143772 > <Chemgauss3 Desolvation> 38.709145 > <Chemgauss3 Acc> -24.990257 > <Chemgauss3 Donor> -6.966747 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 19.7089 18.6796 -5.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4202 17.7695 -6.8064 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4109 17.7068 -7.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5858 18.4415 -7.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7676 19.3478 -6.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8067 19.4643 -5.7286 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9303 20.1345 -6.6051 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6548 20.0057 -7.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0632 20.7469 -5.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3609 18.1069 -8.7982 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6699 17.1855 -9.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4809 16.9092 -8.8152 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4828 15.9396 -9.2609 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4928 16.4910 -10.2756 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0578 15.2268 -10.9902 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3537 14.4241 -11.0489 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1374 14.8282 -9.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1657 14.6993 -12.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3480 13.9198 -12.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4160 14.0185 -13.4986 P 0 0 2 0 0 0 0 0 0 0 0 0 21.6484 13.9195 -14.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5873 13.1004 -13.2237 O 0 5 0 0 0 0 0 0 0 0 0 0 22.9130 15.5633 -13.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9929 16.4498 -14.1544 P 0 0 1 0 0 0 0 0 0 0 0 0 24.1505 17.7654 -13.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4546 15.4984 -13.9434 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9999 16.3773 -13.7847 P 0 0 0 0 0 0 0 0 0 0 0 0 27.9941 15.5252 -14.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7199 17.7414 -14.4076 O 0 5 0 0 0 0 0 0 0 0 0 0 27.2411 16.4074 -12.2787 O 0 5 0 0 0 0 0 0 0 0 0 0 25.4299 14.4730 -13.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6074 16.4276 -15.6181 O 0 5 0 0 0 0 0 0 0 0 0 0 20.4345 15.7556 -12.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5896 14.4272 -13.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1689 13.3450 -10.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1163 14.5224 -10.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8696 13.7273 -10.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5924 15.4089 -11.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4223 17.1705 -9.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7934 17.9616 -9.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9865 17.1767 -10.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9812 15.5746 -8.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9762 16.6864 -10.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9607 18.7982 -5.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -45.522896 > <Chemgauss3 Steric> -50.178940 > <Chemgauss3 Desolvation> 31.247393 > <Chemgauss3 Acc> -23.879171 > <Chemgauss3 Donor> -2.712178 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 17.5341 15.1434 -13.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8825 15.8319 -12.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0798 15.4249 -11.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8919 14.4457 -12.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4221 13.8078 -13.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2191 14.1684 -13.8789 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1807 12.8025 -13.9947 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0896 12.5775 -13.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8460 12.3886 -14.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0434 14.3023 -11.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9334 15.1784 -10.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7606 15.8827 -10.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3297 16.9268 -9.6587 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2863 16.4850 -8.2038 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4526 17.8075 -7.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4483 18.5421 -8.3741 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2485 18.0350 -9.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8967 18.2928 -7.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7394 19.0048 -8.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2292 18.4155 -9.1992 P 0 0 2 0 0 0 0 0 0 0 0 0 24.8863 18.0208 -7.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9317 19.3446 -10.1655 O 0 5 0 0 0 0 0 0 0 0 0 0 23.8115 17.0542 -10.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5793 16.2379 -11.1900 P 0 0 1 0 0 0 0 0 0 0 0 0 23.9081 14.8852 -11.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1521 17.2016 -12.5954 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8689 16.3431 -14.1342 P 0 0 0 0 0 0 0 0 0 0 0 0 24.4858 17.2569 -15.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5941 15.0125 -13.9590 O 0 5 0 0 0 0 0 0 0 0 0 0 22.3493 16.2302 -14.2063 O 0 5 0 0 0 0 0 0 0 0 0 0 24.0459 18.2217 -12.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0736 16.3377 -10.9700 O 0 5 0 0 0 0 0 0 0 0 0 0 22.1252 17.2280 -8.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0725 18.6430 -6.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2538 19.6230 -8.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2132 18.5160 -7.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3691 19.3489 -7.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7687 17.7037 -6.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0744 15.8305 -7.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0554 14.9987 -8.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1220 15.8131 -7.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3348 17.2671 -10.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6641 15.3469 -9.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5759 15.4074 -13.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -47.817589 > <Chemgauss3 Steric> -60.447186 > <Chemgauss3 Desolvation> 35.237095 > <Chemgauss3 Acc> -22.516800 > <Chemgauss3 Donor> -0.090703 > <Chemgauss3 Metal> 0.000000 $$$$ lig -OEChem-08130912162D 44 46 0 1 0 0 0 0 0999 V2000 23.7271 16.6619 -11.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4813 16.2691 -10.8069 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1017 16.8619 -9.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8337 17.7570 -8.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1053 18.0836 -9.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5547 17.5217 -10.5097 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9172 18.9837 -8.6501 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5559 19.4289 -7.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8109 19.2418 -9.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1191 18.1527 -7.7986 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9735 17.5102 -7.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9153 16.7152 -9.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7892 15.8734 -9.4023 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8276 16.5423 -10.3727 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2126 15.3414 -11.0638 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3991 14.3895 -11.1789 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2765 14.6936 -10.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1808 14.5693 -12.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2620 13.6538 -12.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2773 13.6276 -13.7634 P 0 0 2 0 0 0 0 0 0 0 0 0 23.4235 12.6927 -13.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5443 15.0454 -14.2206 O 0 5 0 0 0 0 0 0 0 0 0 0 21.3095 12.9028 -14.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1004 11.3228 -15.2231 P 0 0 1 0 0 0 0 0 0 0 0 0 20.9601 10.5878 -13.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5388 11.3608 -16.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4366 9.9821 -15.7625 P 0 0 0 0 0 0 0 0 0 0 0 0 17.7886 9.7578 -17.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3551 8.8500 -15.3133 O 0 5 0 0 0 0 0 0 0 0 0 0 17.4832 10.4882 -14.6846 O 0 5 0 0 0 0 0 0 0 0 0 0 19.2515 12.1533 -16.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1524 10.9038 -16.2276 O 0 5 0 0 0 0 0 0 0 0 0 0 20.5715 15.5860 -12.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5368 14.3708 -13.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0909 13.3400 -11.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2311 14.7523 -10.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8689 13.9939 -10.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7289 15.5808 -12.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8754 17.3432 -9.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3574 18.0829 -9.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3677 17.1661 -11.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2898 15.5683 -8.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1548 17.5794 -7.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1186 16.2317 -12.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 26 31 1 0 0 0 0 24 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 16 35 1 0 0 0 0 15 36 1 0 0 0 0 36 37 1 0 0 0 0 15 38 1 0 0 0 0 14 39 1 0 0 0 0 39 40 1 0 0 0 0 14 41 1 0 0 0 0 13 42 1 0 0 0 0 11 43 1 0 0 0 0 1 44 1 0 0 0 0 M CHG 4 22 -1 29 -1 30 -1 32 -1 M END > <Chemgauss3> -47.468628 > <Chemgauss3 Steric> -47.913109 > <Chemgauss3 Desolvation> 29.329695 > <Chemgauss3 Acc> -28.113005 > <Chemgauss3 Donor> -0.772210 > <Chemgauss3 Metal> 0.000000 $$$$

2 1

Help about install Chimera
by Fang, Shunming (NIH/NIDDK) [C] 24 Aug '09

24 Aug '09

Hello, There, I just install the latest version of Chimera in my Fedora 11 machine. When I tested it after I installed it, it just show segmentation fault. I don't know why. The chimera version is chimera-1.3-linux.exe (32bit). my mahchine is 64bit. When I install this 32bit chimera, I also install all package it required. I really appreciate your help, Shunming

2 1

Chimera --send command
by cdlau＠ucsd.edu 24 Aug '09

24 Aug '09

Hi, I am currently running chimera remotely on a computer using "ssh" commands. I have been using the "chimera --send" command to send cmd and python scripts to a computer running chimera. I was wondering if it were possible for me to run 2 or more instances of Chimera on a computer and control which instance of Chimera the "--send" script is executed by. Thanks for your help, Chris

5 5

Script
by Damien Larivière 20 Aug '09

20 Aug '09

Dear all, Sorry for this simple question : Is there an example of how to use a command in a script ? For example, the command "open" is described in the documentation but I confess (i'm not a programmer) that I do not understand how to use it for opening a pdb file in a specific directory : C:\Users\damien\Fondation\LifeExplorer\3D models\FtsZ_ring\Bond_Set\Docking_Hex\Results_190809\dock0001.pdb I would like to create a script that does : 1/ Open a PDB file (dock0001.pdb) 2/ open Tools - Structure analysis - Sequence 3/ select residues 203 to 227 chain A 4/ Actions Color Red 5/ open Tools - Structure analysis - Sequence 6/ select residues 54 to 87 chain A 7/ Actions Color Magenta Many thanks for your help Damien

3 4

surftransparency
by Tom Guu 20 Aug '09

20 Aug '09

Hi, I am trying to use the surftransparecy function on a EM-map (surface), and don't seem to be able to get it to work. I read on the documentation page, is this command specific for atoms and not for an entire EM map? I know I can use show or hide for displaying EM map, just wonder what other command can make the EM map gradually disappear or appear. Thanks a bunch. Regards, Tom

2 3

Moving atom labels
by Michael Day 19 Aug '09

19 Aug '09

How does one change the position of atom labels? For small coordination complexes the default atom labels land on the atom and it would be nice to move them as a whole or individually so they are alongside the atom ball or anisotropic ellipsoid. While I'm on the ellipsoid topic; has there been progress on overlaying axis on the ellipsoids? I know I originally asked about axis and shaded octants but after using the anisotropic option for the last month or so I notice tat there is a tremendous amount of information conveyed with just the color and shape and shaded octants may not add much information (in fact it may just confuse the issue). Your implementation of thermal ellipsoids is very, very useful! Cheers, Mike <<< ------------------------------------------------------------------------> >> Dr. Michael W. Day Director - X-ray Crystallography Lab & Molecular Observatory California Institute of Technology Mail Code 139-74 Pasadena, CA 91125 <>< <>< <>< <>< <>< <>< <>< <>< <>< <>< Beckman Institute, Room 116 Phone: (626) 395-2734 Fax: (626) 449-4159 e-mail: mikeday(a)caltech.edu <<< ------------------------------------------------------------------------> >>

4 6

Problems open Amber trajectory
by Koch, O (Oliver) 19 Aug '09

19 Aug '09

Dear Chimera Team, I have a problem opening an AMBER trajectory using chimera v1.3 (2000/12/09). When I look at the frames, they show this "spider web" phenomenon: Connections between atoms that should not be there. Furthermore, I got errors throughout the whole file: "Error: line too long in:" I have a topology file and a coordinate file created using leap/ptraj from the Amber Tools 1.2. I could look at the files using vmd with the options "Amber 7 parm" for the topology file and "Amber coordinates with periodic box" for the coordinate file. Therefore, the files should not be corrupt, but, of course, I would prefer to use Chimera for visualizing... Can you give me any advice how to open the files correctly? Thanks in advance. Kind regards, Oliver Dr. Oliver Koch BioChemInformatics Postdoctoral-Fellow Intervet Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail: oliver.koch(a)sp.intervet.com Phone: +49 (6130) 948 396 Fax: +49 (6130) 948 517 Home http://www.intervet.com Sitz der Gesellschaft: Schwabenheim Amtsgericht Mainz, HRB 23 166 Geschäftsführer: Dr. Peter Schmid -------------------------------------- This message and any attachments are solely for the intended recipient. If you are not the intended recipient, disclosure, copying, use or distribution of the information included in this message is prohibited -- please immediately and permanently delete. --------------------------------------

2 1

erase octant question
by Kristin Parent 18 Aug '09

18 Aug '09

Hello, I was wondering if you could help me. I am trying to visualize a 3D density map from a cryo-TEM reconstruction of a virus (ccp4 format). I would like to use the "erase octant" function (link below), but actually erase a full quarter of the map to see inside the interior. I would like to do it accurately, and not by dragging the subregions box by hand. Can you help me understand how to set the command line function in order to do this? Thanks in advance. Kristin http://www.cgl.ucsf.edu/chimera/tutorials/volumetour/volumetour.html#octant Kristin Parent, Ph.D. University of California, San Diego Department of Chemistry and Biochemistry 9500 Gilman Drive, NSB 4104A, MC-0378 La Jolla, CA, 92093-0378 (858) 534-8038

2 2

Re: [Chimera-users] Chimera frame storage director
by Elaine Meng 14 Aug '09

14 Aug '09

On Aug 14, 2009, at 12:34 PM, Tom Guu wrote: > Dear Dr. Meng, > > This is Tom Guu from Rice University. I am using chimera to make > some animation for my virus structure, that I would like to present > at my defense ten days from today. I encountered a problem with > Chimera with the image storage issues. > > I am able to make movies, but they are generally very short, last > for a few seconds, and the frames are generally stored at a /tmp > folder. Since the /tmp folder in our computer server has quite > limited spaces, once I perform a more complex animation, errors > messages would pop up (each ppm is about 4MB and sometime that's > over 300 frames will fill up the tmp dictory). I am thinking about > storing frame files onto an external hard drive (200-300GB), which > can handle many more frames. So I go into 'movie recorder" under > which there is a "frame options". I specified the dictory for > frames to my external dirve (also clicked on "Set Input > Location"). Then re-execute my command (Open, click on cmd file > which cotains the script), well... the frames seemed to be stored > at the same /tmp location (nothing was written onto my external > drive). Is there a way that I can do to make the frames stored at > the external drive? If the frames are stored on the external > drive, is it going to affect the encoding process? > > In addition, I am also trying Chimera on my windows system > (Vista). I was able to excute the command (cmd files) without any > problem. The molecule is spinning as it should in the chimera. > However, when I opened up the encoded movie, it is just a blank > screen (with no molecule in sight). I check the directory (also > another /tmp directory), and I can see the ppm files were being > written. Then a screen popped up on my computer, C:\Program Files > \Chimera\bin\ffmpeg.exe The screen was on for at lesat 20-30 secs, > then the movie is made. However, as I said, I didn't see any movie > on my computer screen though I did find the "help command" and I > am currently don't seem to be able to find the answers to my > problems. Any suggestion? > > Thanks for such a long email. I much appreciate your help. > > Regards, > Tom Hi Tom, If you are using the movie command to record the movie, you should use the movie command options to specify the directory (for example, a command something like "movie record directory my-directory-path"). <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/movie.html> The "frame options" in the Movie Recorder graphical interface only affect recording with that graphical interface, not with the command. However, if you *are* using the Movie Recorder to record and it seems to be ignoring your setting, please use "Help... Report a Bug" in the Chimera menu to send us a problem report. Include a description, and if you want feedback, your email address. I am not sure I understand your second issue. All I can say is that even though a movie file may appear, it takes a while for the ffmpeg program to fully create it, so you have to be patient and wait until ffmpeg is done before you can open the movie and play it back. Was the movie OK after ffmpeg was done? If not, again you may want to use "Help... Report a Bug" and include any relevant information. This mechanism also allows files to be attached to the report. Besides "help command" for commands (for example, "help movie" to see your local copy of the URL given above), the Chimera Help menu provides several routes into the documentation (including "Help... Search documentation") and you can click the Help button on most dialogs to see the corresponding manual pages. For future reference, it is better to send Chimera questions to chimera-users(a)cgl.ucsf.edu than to me personally, unless you are including private data. This allows others to benefit from the information, and other staff to answer your question if I am unavailable or don't know the answer. Best wishes for success and triumph at your defense! Elaine ===== Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco

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displaying two surfaces
by Marcus Carr 14 Aug '09

14 Aug '09

I am trying to create a figure that encloses three residues in a protein in one surface and the rest of the protein in another. I put the three residues into one group using surfcat and the rest of the protein in another. When I try adjust the surface transparency, the three-residue surface all but disappears. If I set transparency to 0%, I appears normal. If I increase it even to just 1%, it almost completely disappears. It looks like wherever this three-residue surface is inside the protein surface, it only shows if the transparency of three-residue is set to 0%. All this is with the protein surface set to 50%. I'm not sure whether this list accepts attachments, but I put in screen shots of what it looks like. marcus

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Scripting with Chimera
by Lockwood, Svetlana 13 Aug '09

13 Aug '09

Hi All, Here's my problem: I need to calculate hydrogen bonds for several thousand PDB files. Chimera has nice hbonds command line command - sweet! Since Chimera was vanishing from Ubuntu, I had to switch to other available tools, i.e. Windows. After I got my python up and running and communicating with Chimera modules. Here's my very simple pseudo-idea: foreach file in the list: open PDB file construct output filename from input filename calculate & and write out hydrogen bonds using hbonds command close file end foreach Short and sweet. Except that one cannot use a command line command within python code. Command files don't work either because they do not understand python commands. Someone must have run into the same problem before me :-) Is there a way around this problem? Thank you, Svetlana

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Dr. Simon Sauve is out of the office.
by Simon Sauve 13 Aug '09

13 Aug '09

I will be out of the office starting 2009-08-07 and will not return until 2009-08-24. You can reach me at simsauve(a)yahoo.ca & 819-776-2134 (cell: 819-923-2143). In case of an emergency, please contact Dr. Yves Aubin by e-mail or @ 613-941-6155

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Saving session with IMOD model
by Bui Khanh Huy 13 Aug '09

13 Aug '09

Hi all, I opened an IMOD model in Chimera. After I opened a saved session with Chimera, the IMOD model disappeared. Is this because of my version (alpha 1.4 (build 26844))? Best, Huy -------------------------------- Huy K. Bui Institute of Molecular Biology and Biophysics Swiss Federal Institute of Technology (ETH Zürich) ETH Hönggerberg, HPK F7 CH-8093 Zürich, Switzerland phone: +41 1-633-2462 fax: : +41 1-633-1073 e-mail: huy.bui(a)mol.biol.ethz.ch <mailto:huy.bui@mol.biol.ethz.ch>

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command 'buriedArea'
by Harinathachari Bahudhanapati 12 Aug '09

12 Aug '09

Hi all, Could you explain the command 'measure buriedArea' ? I am trying yesterday's daily build. Could you give me an example how to use this command? I think I am mangling the command, somehow. Could you help me? Thank you very much. Sincerely, Hari

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Orientation and quaternion
by Damien Larivière 06 Aug '09

06 Aug '09

Dear all, In the attached image, two copies of the FtsZ protein (pdb 1FSZ) are displayed in Chimera. I would like to know the orientation of one copy with respect to the other one. Is there a way to get this information ? Is it possible to get a quaternion instead of a set of Euler angles ? My best regards Damien

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Q about opening two structures in the same window
by Farhana F Syed 06 Aug '09

06 Aug '09

Hello, I recently downloaded chimera and have been using to view my protein homology model - mainly to show the 2 residues that could be involved in binding to a molecule inside the cell. For that purpose, I need to be able to open the small molecule (citrate or phosphate) in the same window with protein; so I can show the small molecule binds to the specific amino acid residues. But even if I open the two together, how do I pick the small molecule and move it around where I need it? Please help. Thanks, Farhana

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loading atomic coordinates without drawing or calculating bonds
by Veysel Berk 05 Aug '09

05 Aug '09

Hello, I am trying to load a large atomic coordinates file in xyz format. The atomic coordinates are meaningless to crystallography in terms of distances of atoms and as a result, while chimera try to load the coordinate and calculate the bonding between atoms, it crashes or suspends for ever. The data is from single molecule localization experiments where I want to use chimera to visualize this 3D data by treating each localization as an atom. I am trying to load about a million atoms. Is it possible to turn off automatic bonding calculations and only show atoms without bonds to prevent crashing? or does anyone know any simple method or software to convert atomic coordinates into voxel map which I can use in volume visualizer module of chimera without worrying about bond calculations? Thanks in advance, Bests, Veysel Berk

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Re: [Chimera-users] movie making
by Eric Pettersen 05 Aug '09

05 Aug '09

On Aug 5, 2009, at 2:32 AM, Schulz-Gasch, Tanja wrote: > Dear Eric, > > your movie making recommendations were indeed very helpful. Thanks > again! Hi Tanja -- glad I could help! > I am currently preparing a show for visitors at Roche that are > interested in 3D modelling and I want to do this with > Chimera. I have alreday started scripting. However, I would like to > have breaks in the scripts in case that there are > questions. So my question is, is there a possibility to implement a > prompt in the Chimera script that waits only > the users presses 'return' or whatever and then Chimera is running > further through the script? The daily build has a few things that will help here. First, there is a "pause" command that will cause a script to pause until any key other than Escape or End is pressed. Those two keys will cause the script to abort instead of continuing. Secondly, even without an explicit "pause" command any script can be paused by hitting Shift-Escape. A second Shift-Escape will continue the script. Also, plain Escape (no Shift) will cause any script to abort. I hope the presentation goes well! --Eric Eric Pettersen UCSF Computer Graphics Lab

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Stereo 3D on 120 Hz displays
by Daniel Gurnon 04 Aug '09

04 Aug '09

Just wanted to let everyone know that its finally possible to view sequential stereo in Chimera with 120 Hz LCD displays. I just confirmed that it works with my system- here's what you'll need: An appropriate Quadro card (I have a FX 4500), with the recent 190-series driver A 120Hz 3D ready LCD screen (I have the samsung 2233RZ. The other choice is a Viewsonic model) The Nvidia 3Dvision glasses kit, which includes a USB IR emitter The latest beta driver for 3Dvision, version 1.10, found here: http://www.nvidia.com/object/geforce_3D_vision_winvista_win7_CD_1.10.html Note that this only works for Vista. The 3Dvision software is supposed to only support Geforce cards, but it worked for my quadro fx 4500. After installing the drivers and the hardware I opened the Nvidia control panel 3D settings and set the following options: Stereo-Display mode: "Generic active stereo (with NVIDIA IR emitter)" Stereo-enable: "Yes" Then restart your computer, and enable sequential stereo from within Chimera. The only issue so far is that the accessory software (photo viewer and 3D preview pack) that installs with the drivers won't load; instead you get a message saying your hardware isn't compatible. ____________________________ Daniel Gurnon, Ph. D. Assistant Professor of Chemistry DePauw University Greencastle, IN 46135 p: 765-658-6279 e: danielgurnon(a)depauw.edu

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Re: [Chimera-users] Minimize
by Alex Gawronski 04 Aug '09

04 Aug '09

Hello, I'm preparing proteins for Delphi analysis using Chimera's minimize function (from a script). However this process is very time consuming. Is using minimize necessary to get accurate results from Delphi? If not, what is necessary? I've played around with the "spec" and "freeze" parameters and they either seem to have no affect or throw an error (which I submitted as a bug). What do you suggest I do? Thanks, Alex Gawronski Carleton University

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Chimera pH
by Peter Baker 03 Aug '09

03 Aug '09

I am trying to generate models of my protein at different pH. Any suggestions as to run how to accomplish this? I do have PBD2PQR files for the different pH but I am not sure how to apply them. Thanks -pjb

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transparent ring fill, color by attribute
by Elaine Meng 03 Aug '09

03 Aug '09

On Aug 3, 2009, at 2:29 PM, Alexey V. Cherepanov wrote: > Dear Elaine, > > I have another question. On the structure, I color the atoms > according to > their attribute (in my case the chemical shift differences between the > solution and the solid state NMR). I show the residues as balls & > sticks and > fill the rings of riboses & bases. Can I show the filling (i) > semitransparent, and (ii) that it keeps the colors of the atoms > (e.g. if C1' > is blue, C2' is white and C3' is red in the ribose ring, then the > filling > should be blue close to C1, white close to C2' and red close to C3' > with the > gradient in between)? > > Many thanks in advance. > Warm regards, > > Alexey Dear Alexey, The answer to your question is mostly yes, except the color in the fill is not smoothly blended. Currently it shows a "pie slice" or wedge for each ring atom. Some tricky things: (1) the ring fill automatically matches the ring atoms, so that you cannot make the fill transparent unless the atoms are also transparent. However, you can get around that problem by opening another copy of the same structure in which the atoms/bonds are opaque. (2) the transparent ring fill must not be thick. Either it must be in the "thin" style, or if in the "thick" style, the atoms and bonds in that copy must be in the wire representation (which forces it to really be thin). Why? Because some mysterious extra bonds become visible through the transparent fill when it is thick. Example: - open your structure twice - assign your attribute (e.g. use bfactor column, or Add Charge, or Define Attribute to read your own arbitrary attribute values) --- for my example, I opened 6bna twice and will use bfactor -- - use one model to make the transparent rings and the other for whatever atom/bond display you want --- I used commands: delete solvent; rep stick -- - start Render by Attribute, move the color bars as you like; for each, click the square color well, and in the Color Editor turn on "Opacity" and adjust the "A" row (transparency). There is a "Keep opaque" option, and keep that turned on and only click Apply to test the coloring. When the coloring is how you like it, then in the "Models" list at the top of the dialog, only choose one of the models. Now do not move the coloring bars, only uncheck "Keep opaque" and click Apply again. You won't be able to see any change, but now the two models are colored the same except one has the transparency and the other does not. --- I made #0 my transparent model and #1 opaque. I colored blue->red- >yellow for increasing bfactor. - now, add thin ring fill to the transparent model, command: fill thin #0 Here is the documentation for the fillring command. Today it is only at my site (tomorrow it should show up on the "real" Chimera web site). <http://www.cgl.ucsf.edu/home/meng/docs/UsersGuide/midas/fillring.html> The fillring command (or "fill" for short) is brand new and a couple things still need fixing: - to turn off filling, use ~fill ("fill off" and "fill unfilled" are not working today) - saving a session with ring fill should be available in the next daily build Here is a picture of the result:

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Using Command Line
by cdlau＠ucsd.edu 30 Jul '09

30 Jul '09

Hi, I was wondering there was a command similar to the --geometry (feature in the system command line option (http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/options.html#script)) but for the Command Line. I know there is a command "windowsize" in which the user can specify the dimensions of the chimera instance, however where the chimera instance is located cannot be specified with this command. I want to be able to use a feature similar to --geometry where I can specify X and Y offsets of the top left corner of the window from the top left corner of the screen. Thanks, Chris

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projection view for publication
by Tom Duncan 30 Jul '09

30 Jul '09

I have seen some good recent comments on settings for saving publication-quality images, but I wonder if there is a general preference (by users or or journals) for use of perspective versus orthographic projection when generating images for publication. Thanks, Tom Duncan ----------------------------------------------------- Thomas M. Duncan, Ph.D. Research Associate Professor Dept Biochemistry & Molecular Biology SUNY Upstate Medical University Syracuse, NY

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