2768203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 5 7 10 5 8 6 14 6 9 8 10 15 11 16 12 13 17 18 19 20 14 21 22 1 1 2 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 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 0.9059 3.833 0.4029 -1.9294 -0.1623 -1.5808 2.2364 1.7755 -2.4902 3.5696 -3.8444 4.7806 -4.2422 -3.2545 2.3967 -2.1802 -4.5886 4.7579 4.7511 5.7064 -5.2922 -3.5123 0.98 1.6342 -1.5557 1.1828 -0.3659 -0.1235 -0.1022 -1.4019 -1.169 0.3987 -0.8536 -0.5531 0.4788 1.4505 -2.2879 -2.209 -1.6444 -1.1773 -1.1759 0.0292 0.7481 2.5045 -0.0018 -0.0011 -0.0011 0.0002 -0.0007 0 -0.003 -0.0025 0.0004 0.0005 0.001 0.0059 0.0012 0.0009 -0.0018 0.0002 0.0013 -0.891 0.9038 0.009 0.0016 0.001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A3D4B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.9543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18260261937347904461 10608611 8 18410008797763032069 11132069 177 18408318899772394848 11401426 45 18343578547312094850 11471102 20 18412260636347253180 12346645 44 18409446985828095243 12932764 1 17274809255932235075 13081056 2 18412263947645835956 13214271 11 18408322203103301655 13380535 76 18409168809386586211 13675066 3 18202277013997740170 14144814 61 18409449155071292971 14325111 11 18410855460180935300 14415576 193 18410578387883391348 14897335 6 18410854339347594823 14943859 89 18060135457540804830 15196674 1 18410574010984766308 15442244 35 18122907516836499354 15536298 74 18342459201488630598 15775835 57 18413672413435063287 17802600 8 18411132545659176749 18186145 218 18259981570229773150 18522853 276 18413388734950446705 200 152 18059850675739820295 20300324 65 18273212028138460807 20645477 56 18042404643364847661 20645477 70 18130227043031423598 21267235 1 18410865351522571819 23402539 116 18343575252755693982 23402655 69 18270673165711910949 23559900 14 18198339563974615350 3312278 4 18413672405087754523 3545911 37 18408887308950807965 4214541 1 18410575054635322049 449060 50 18409451371300804437 474 4 17314234552039377348 4990 188 18059583472928969510 5104073 3 18410293626866251408 58051976 378 18272368637762801407 69090 78 18131629014982969502 7364860 26 18268148643632717614 77779 3 18411139129949250726 9709674 26 18411425007225904471 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 276.13 8.82 1.57 0.6 2.46 0.08 0 1.07 0.01 -0.06 0 -0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 581.074 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 11 10 6 3 7 9 12 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 10 0.59 11 -0.15 12 0.06 13 -0.15 14 0.16 15 0.15 16 0.15 17 0.15 2 -0.57 21 0.15 22 0.15 3 -0.57 4 -0.62 5 0.33 6 0.36 7 -0.05 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 3 5 7 8 rings 6 4 6 9 11 13 14 rings 14 0 0 0 0 0 0 0 1 2