3885 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 8 8 8 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 15 15 16 16 17 17 18 4 8 12 14 5 9 10 6 19 20 7 21 22 8 12 11 23 24 25 26 27 28 13 15 14 14 16 17 29 18 30 18 31 32 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 1.5323 -0.2132 -2.6817 2.8868 3.1471 2.147 0.765 0.5294 3.7837 3.1706 -0.8393 -0.3616 -1.9571 -1.7587 -1.0673 -3.2591 -2.3649 -3.4591 4.1705 3.0411 2.4331 2.1776 3.5982 4.8455 3.5665 4.2042 2.9986 2.5036 -0.2417 -4.1239 -2.5184 -4.4663 -1.179 3.2692 2.3116 -0.7384 0.6126 1.6703 1.0963 -0.2283 -1.8063 -0.6983 -0.7854 2.0562 0.0578 1.5148 -2.1721 -0.4565 -2.6907 -1.8338 0.9606 0.4928 2.0678 2.5064 -2.7911 -1.5665 -1.9074 -0.4001 -1.6824 -0.0064 -2.8781 0.1993 -3.7658 -2.2385 0.1431 -0.0241 -0.1028 -0.0641 0.6193 0.1674 0.0835 0.0973 0.5763 -1.573 0.0583 0.0061 -0.0096 -0.0409 0.0858 -0.049 0.0469 -0.0206 0.4358 1.7067 -0.8135 0.876 0.1317 0.4586 1.646 -1.7775 -2.0244 -2.0974 0.1382 -0.1018 0.0693 -0.0509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000F2D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.4596 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.573 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18124567844895475218 10618630 7 18337672017728422991 10693767 8 17480835560620478591 10967382 1 17833830847491270091 11578080 2 17387662051587001916 116883 192 18341053003357258925 12553582 1 18338242655747592371 13140716 1 18340206301947066049 13538477 17 18188770522820126930 138480 1 15816779493804286137 14223421 5 18269832180512590720 14790565 3 17908159684697892400 15042514 8 18264772064903578187 15196674 1 18410853269721221195 15442244 35 18410008814995544978 16752209 62 18335692789714478587 16945 1 18267587892585968088 17804303 29 18341050692912922722 193761 8 18338516477356189249 19591789 44 17547866156914419329 19868273 325 18409169921719383669 20510252 161 18343581811202579009 20559304 39 18121781900297277809 20645477 70 17760920045822076799 20905425 154 18269280234339117972 21197605 99 14731995536810766434 21267235 1 18338242681459308994 21501502 16 18410295813310754104 21524375 3 17755866316327883633 21634736 98 18335427910628322590 22721475 48 18266742565744235585 22802520 49 18201162061609048774 23184049 29 18410570699797050730 2334 1 18411418457331517625 23402539 116 18270667693654518047 23463225 33 18338515356052915074 23557571 272 18343869918162461388 23559900 14 18198622126137149790 2748010 2 18412257350454795541 3084891 72 18051968117602754057 3091708 16 9279080447270902441 335352 9 18266456495020610743 34934 24 18267857474666386799 352729 6 18194964041364143469 427121 178 16051583771344502241 5104073 3 18411979169670334226 54173680 148 18338233769501987370 7364860 26 17909270530664305769 81228 2 18410583863592063024 8809292 202 18339361851373555066 9709674 26 18343581820077395470 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 5.97 3.15 0.79 1.33 1.18 -0.2 -3.04 -0.09 -1.26 0.1 0.6 -0.16 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 778.165 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 189.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 11 0.03 12 0.56 13 0.09 14 0.48 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 0.28 6 0.14 7 -0.12 8 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 4 9 10 hydrophobe 6 1 4 5 6 7 8 rings 6 11 13 15 16 17 18 rings 6 7 8 11 12 13 14 rings 18 0 0 0 0 0 0 0 1 1