11775 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 7 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 2 3 4 5 8 6 9 7 10 11 20 12 21 13 22 14 23 15 24 16 25 17 26 18 27 19 28 17 29 18 30 19 31 32 33 34 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 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 23 24 25 26 27 28 29 30 31 32 33 34 0 0.0087 1.2475 -1.2567 1.2211 1.7957 -1.8102 -1.1948 1.7964 -1.8082 1.23 2.9841 -3.0072 -1.186 2.9846 -3.0051 0.0265 3.5784 -3.6046 2.1852 1.3383 -1.3503 -2.1651 1.3394 -1.3469 2.1737 3.4469 -3.4744 -2.1227 3.4478 -3.4708 0.0333 4.5038 -4.5368 0.0354 1.4458 -0.7305 -0.7154 2.1356 -1.0681 -1.0449 2.1509 -1.0675 -1.0473 3.5305 -1.7986 -1.7611 3.5457 -1.7982 -1.7636 4.2355 -2.1637 -2.1205 1.6368 -0.7835 -0.7646 1.6642 -0.7826 -0.7691 4.0683 -2.0825 -2.0381 4.0955 -2.0817 -2.0428 5.3215 -2.7322 -2.6777 -0.0005 0.0004 -0.0006 -0.0001 0.0011 1.2075 -1.2079 -0.0004 -1.2084 1.208 0.0012 1.2077 -1.2078 -0.0005 -1.2083 1.2082 0.0003 -0.0002 0.0003 0.0016 2.1495 -2.15 -0.0012 -2.1505 2.15 0.0019 2.1483 -2.1483 -0.0012 -2.1488 2.1489 0.0003 -0.0001 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002DFF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 90.3161 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18265048038275414065 116883 192 18342447098260111253 12532896 13 17476069134131256542 12553582 1 18410866455245212582 12592029 89 17617084146267677091 12707595 3 18334858359057739051 12730499 353 17686333575246037815 12788726 201 18118413851389597131 13140716 1 18410575041724124705 13149001 5 18118936171300707861 13538477 17 17826524262307784738 136203 1 18122342380681336458 13681431 1 18340198721313704179 15042514 8 18049729516234086611 15309172 13 17255961698392474009 15906896 17 17903643986167819155 16945 1 18122626325243123588 1813 80 18272666648474832638 19591789 44 17112410572386779902 20028762 73 17985547754942596533 20097449 115 18411138047501655546 20361792 2 18413107272975130743 20645476 183 17543361457907322526 20711985 344 18193552268429194186 20905425 154 18413113857660967204 21041028 32 18409177609879642065 21304303 282 17252824336309263508 21524375 3 17112970228089735677 21731228 192 17257370739517421792 22112679 90 18268454385005176538 2255824 54 17908991246041600023 23419403 2 17609732644110209436 23557571 272 18127405658235734690 23559900 14 17551506653601650342 23598288 3 17901977169516228778 23728640 28 17687740541337513154 2748010 2 18269538507923509876 3060560 45 17618213353130675653 3091708 16 9065995072158743921 31174 14 18118410780984073459 3187 122 17975935931329047792 474 4 17692820701964558025 6138700 20 18122915489103409636 633830 44 17407423776020754805 6442390 28 17334507003376043545 7364860 26 18123191474357132431 81228 2 18196081153836554897 8272917 22 17979361086095541167 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 386.03 5.07 4.96 1.23 0.12 7.45 0 -6.32 0 -0.12 0 0.01 -0.88 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 848.315 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 206.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.3 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.1 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.1 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.1 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 6 2 5 8 11 14 17 rings 6 3 6 9 12 15 18 rings 6 4 7 10 13 16 19 rings 19 0 0 0 0 0 0 0 1 1