312589 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 17 8 8 8 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 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 20 20 21 21 22 17 10 11 14 18 7 8 9 12 13 35 10 23 24 11 25 26 12 27 28 29 30 31 32 33 34 14 17 15 16 19 18 20 18 21 36 22 37 22 38 39 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 -0.9549 6.4984 -0.6824 -3.6694 4.0081 0.5076 4.1142 5.2761 2.9034 5.281 6.4149 1.5822 -0.7976 -1.363 -2.7657 -3.5471 -1.5699 -2.984 -3.3147 -4.8771 -4.6399 -5.42 3.23 4.265 5.4856 5.222 3.059 2.8503 5.4 5.1176 6.2889 7.368 1.4513 1.56 0.7584 -2.7277 -5.506 -5.0635 -6.4516 3.3188 -0.3516 -1.6652 2.4878 -0.2828 0.7716 0.097 -0.0102 0.4235 -0.6424 -0.748 0.0625 0.674 -0.7078 -0.905 0.1755 1.698 1.5363 -2.1937 -0.0293 -2.3947 -1.3141 -0.1847 1.1798 1.0675 -0.3454 1.5106 0.1373 -0.3149 -1.7272 -1.836 -0.4987 -1.0225 0.3552 1.713 -3.0536 0.7973 -3.3947 -1.4719 -0.104 1.0552 -0.9271 0.6265 -0.3215 -0.9413 1.0941 -1.0123 -0.9668 1.7428 -0.3142 -0.3 -0.5452 -0.5719 -0.1596 0.2458 -0.1508 0.2701 -0.1775 0.6338 0.2095 0.6145 1.6709 1.1921 -1.0119 -2.0543 -0.94 -2.0254 2.7806 1.7544 -0.3736 -0.7913 -0.3459 0.7532 -1.238 -0.4891 0.9538 0.1949 0.9156 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004C50D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.7886 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18060411444271848762 10319926 262 18272649030761135928 10912923 1 18040439888994674916 11089746 13 11815889068771714426 11315181 36 18260832604729776588 11545043 162 18201998820333689944 12107183 9 17758392972663302202 12166972 35 17603588577049401916 12236239 1 17967256407496878548 12403259 415 17561085791732244724 12596602 18 18186799188950830536 12839892 36 18411417289100965438 13140716 1 18126299764539543753 13288520 33 18335424582002281375 13533116 47 17822577213391144620 13668630 136 16153428346296213594 13862211 1 18339645650386853311 14341114 176 17988923384303771352 14420673 8 18051413964323305390 14849402 71 18189614016671686404 15042514 8 18410860932212324973 15183329 4 9006788605182708616 15188451 53 18335692862739420138 15348495 7 17560515218085733802 15685185 35 17175199211380903796 17349148 13 17749394767048985898 17844677 252 18343025506149198296 17857418 61 17894909633548281082 1813 80 17677320744476847188 18927931 339 18342459253149512359 19377110 9 18113894992677145920 19784866 240 17240484723226726207 200 152 16588021312116706180 20645477 70 14996276990930325496 21033648 29 17203315685615829504 21267235 1 18336276711792707351 21792934 111 18342175601146712953 22061861 79 14490187202986354642 22182313 1 17916322570927904951 2297311 6 18342469123042374244 2303208 19 17632025169718136990 23366157 5 17828770882465336117 23402539 116 18342175592187428807 23522609 53 17751951084814322540 23557571 272 18129958805148745644 23559900 14 18266455584952287049 23845131 108 17480599148082857145 25147074 1 18114762502260201748 3004659 81 18041282153323992766 335352 9 18410860975963611053 351380 3 17967248719679738682 4409770 3 18114734920687206085 5104073 3 18197793287310655937 5364581 5 17915161641521406504 559249 180 18113333094578878607 573450 72 18334295353311291332 57724786 102 15553875715685274650 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 427.05 14.95 2.5 1.1 20.42 1.5 0.23 -6.85 4.11 -3.95 0.06 1.4 -0.12 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 906.524 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 11 19 5 1 17 8 21 25 24 10 12 3 27 26 20 23 14 7 15 22 4 9 16 13 18 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.14 10 0.28 11 0.28 12 0.37 13 0.11 14 0.47 15 0.09 16 0.09 17 0.15 18 0.47 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 3 -0.57 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.81 6 -0.87 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 6 13 14 15 16 17 18 rings 6 15 16 19 20 21 22 rings 6 2 5 7 8 10 11 rings 22 0 0 0 0 0 0 0 1 3