16632617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 10 14 22 11 12 8 10 11 9 11 26 12 15 28 12 24 25 10 13 14 27 16 17 18 19 29 20 30 21 31 22 32 23 33 23 34 35 36 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 9 6 10 13 14 27 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.8984 -5.0236 -0.6606 1.5736 -0.3787 -2.3459 3.2666 0.9883 -2.4578 -1.1631 -1.0687 1.9545 -3.5273 -4.8138 4.4499 -5.9408 5.6925 4.374 -6.9049 6.8589 5.5406 -6.2984 6.783 1.1195 1.1993 -3.0828 -3.4772 3.4101 -6.0612 5.7658 3.4508 -7.9153 7.8263 5.4832 -6.6207 7.6912 0.3464 0.0087 -2.2043 0.5539 -1.0334 -0.8908 -0.7395 -1.3961 -0.1287 -0.2089 -1.4711 -0.3985 0.5637 0.6456 -0.0631 1.3344 -0.5473 1.0874 1.1061 0.119 1.7535 0.2939 1.2693 -1.3986 -2.3909 -1.0171 1.1292 -1.5691 1.929 -1.4427 1.5227 1.4857 -0.2579 2.6495 -0.1456 1.788 2.3098 -0.983 -1.5589 -0.5023 0.4685 -0.5954 0.4873 0.783 0.5311 1.2586 -0.6682 0.1704 0.918 0.1987 0.1064 0.5829 0.5158 -0.6787 -0.4278 0.1403 -1.0544 -1.3575 -0.6447 1.8702 0.3769 -1.2791 1.8461 1.0592 1.4778 1.1277 -1.0341 -0.4729 0.4591 -1.6658 -2.2901 -0.9372 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FDCB2900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.3739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15719395053326701812 106641 1 14273746157056987301 11089746 13 18341611533963704616 12236239 1 18411134740661791186 12516196 113 10231754483406508374 12760667 363 10231756686856424797 12954195 1 15051741846245503771 13167372 99 18187927236093563432 13288520 33 12463570678036931971 13533116 47 17274262738998890590 13540713 4 16986290932357150747 13668630 136 12247690361747965164 13673619 4 12175622871393081794 13685833 64 12031788067477523512 13968360 50 18201717306196729151 14123256 10 17275384300808896149 14251764 18 12252193969442576187 14767858 380 17846774101174140853 15183329 4 18059858363335985544 15348495 7 15575009415149456056 15716309 27 9943806690401472537 17134984 74 14548736201476277348 17492 89 10590952812373301004 18335252 114 18335130982064258796 19784866 240 12031790279195783627 200 152 11383838151599907322 20157964 124 18334014960951377442 20281389 69 17458343026664397052 21033648 29 17459186447363602320 21150785 3 18342735235047544031 21267235 1 9799699203792835232 21304253 13 14923948946295331191 21637258 2 10591760957033525869 22122407 14 18041294226298531936 22224240 67 16008749117466341555 23035841 295 9295286140383371077 23402539 116 17275100626307770073 23559900 14 16630233805538043098 2767999 5 18411418405823850960 2838139 119 18333730213109607405 300161 21 18343302600549046930 33382 64 11527952244279683364 3472631 163 18341336681958336228 351380 3 9223230728368145096 397830 11 16878525529801720513 4340502 62 15791449310005963210 465052 167 10591754407213934297 484989 97 17844237639961766247 5104073 3 17386565916320244776 5207 217 18060137648206305859 5385378 56 15574704764840245648 56616090 284 15841554084864310931 5718773 13 13470144938851286660 58902169 19 18341607144369887956 59755656 215 15841554063405247332 59755656 520 18408878547065329615 999808 66 13398626195562694885 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.91 19.5 1.54 1.31 3.01 0.08 0.09 11.19 -2.27 0.95 -0.37 -1.29 -0.27 -0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.869 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 21 19 12 16 36 8 45 44 9 10 29 13 38 26 14 7 15 32 11 31 37 24 33 40 28 22 35 43 20 23 2 27 42 6 39 41 4 18 30 3 17 34 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.62 11 0.69 12 0.57 13 -0.11 14 0.09 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.01 23 -0.15 26 0.37 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.42 6 -0.54 7 -0.55 8 0.36 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 2 14 16 19 22 rings 5 5 6 9 10 11 rings 6 15 17 18 20 21 23 rings 23 0 0 0 1 1 0 0 1 4