74989 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 37 38 39 40 41 42 43 44 45 17 8 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 24 24 25 25 26 23 13 42 14 18 7 8 11 27 9 10 12 28 9 29 30 10 31 32 33 34 35 36 13 14 15 16 17 18 20 37 21 38 19 22 19 24 23 39 23 40 25 41 26 43 26 44 45 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 2 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 37 38 39 40 41 42 43 44 45 8.6389 -2.3756 -1.1668 -3.7182 -0.1567 2.6726 0.4985 0.5063 2.01 2.0178 -1.6315 4.1755 -2.6141 -1.9942 5.0107 4.7146 -4.05 -3.4412 -4.4588 6.392 6.0959 -5.052 6.9346 -5.8143 -6.4069 -6.7872 0.0507 2.4926 0.0659 0.3346 0.3438 0.0781 2.4415 2.213 2.167 2.457 4.6 4.1041 7.0334 6.505 -4.8014 -1.4261 -6.1268 -7.1635 -7.8396 -0.4437 -2.5274 2.0871 2.7634 -0.5182 0.391 0.1625 -0.062 -0.0663 -0.2912 -0.2493 0.1804 -1.1692 1.1909 1.1911 -1.0227 -0.812 1.5775 0.5235 0.9978 -1.216 -1.7943 -0.2057 0.8764 -1.4489 -0.1147 -1.5883 1.4704 -0.2384 1.2429 0.9954 -0.6199 0.4734 -1.1313 -1.3764 0.0813 2.1323 -1.848 1.7938 -2.1612 -2.8496 -2.7096 1.914 -2.2251 0.1524 0.0493 0.1783 -0.209 -0.2154 0.0331 -0.0392 1.243 -1.2739 1.2708 -1.2517 0.0045 -0.0155 0.0835 -0.1154 0.4552 -0.4658 0.0698 -0.1271 -0.0321 0.4755 -0.4453 0.1586 0.0254 -0.0458 0.1457 0.0436 0.1322 -0.1503 2.1689 1.2752 -1.4983 -2.1169 2.123 1.4441 -1.2379 -2.1856 0.8104 -0.8131 0.8453 -0.7933 0.2403 0.1394 -0.1252 0.2157 0.0337 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000124ED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.8411 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201430416288812896 102385 1 15191588918970827054 10299344 5 18040435486827315186 10411042 1 18121220042505779083 10595046 47 18334858307992216096 10730089 173 18335420166786457041 11315181 36 17967536787135589693 11524674 6 16702302377628755767 11719270 70 17988924453893676662 12107183 9 17613709328401445200 12166972 35 18113902675867613388 12236239 1 17676205771256221535 12516196 113 18343864428904327712 12741549 16 17346881161281443857 13288520 33 18409730673409074661 13402501 40 18201721760240701799 13533116 47 17385712566226356954 13782708 43 17989203754630232015 13885169 127 18411138009437488184 13947920 75 18040433304287525683 14251764 18 17967533472185708670 14251764 46 17603303761210607011 14341114 176 18412546526682355772 14933364 13 18413389843579490696 15183329 4 18409166593610502434 15419008 47 17988918964466595480 15849732 13 18040715879055536271 17844677 252 18411706495572547352 18335252 98 18341617023074281698 18608769 82 18342455975704739419 18681886 176 18260263087739607328 19489759 90 18259705592637277297 21033648 29 17703211967046474424 21150785 3 17458065971736359726 21236236 1 18413389813588637641 21267235 1 18334017233363395995 21315763 28 18409448098804711170 21623969 137 17346604062543902846 21792961 116 17774725273612889262 22224240 67 14405183972138877614 2297311 6 18411983559512083689 23035841 295 18260829301926150331 23402539 116 18410853278875697455 23536379 177 18410575072347928370 23559900 14 18340199786550197673 23569914 2 17619291742680184320 3004659 81 18409448086078091082 335352 9 18408598164038317173 3383291 50 17968664933838622851 34797466 226 18059584620007328700 3545911 37 18411699876959021548 4073 2 18114748243733507522 4325135 7 18408040719230766132 4340502 62 18343302565947157462 5104073 3 18268436745548371939 5265222 85 18270405018108605006 59755656 215 18408605838074587374 59755656 520 16805321119334778075 7495541 125 17988643033748811592 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.33 20.84 1.85 0.9 20.52 0.3 0 -3.05 0.67 -2.34 -0.04 0.46 -0.01 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1135.476 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 6 8 7 9 2 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.18 11 -0.12 12 -0.14 13 0.05 14 0.56 15 -0.15 16 -0.15 17 0.03 18 0.48 19 0.09 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 43 0.15 44 0.15 45 0.15 5 0.14 6 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 donor 1 3 acceptor 1 4 acceptor 6 11 13 14 17 18 19 rings 6 12 15 16 20 21 23 rings 6 17 19 22 24 25 26 rings 6 5 6 7 8 9 10 rings 26 0 0 0 0 0 0 0 1 53