100079 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 17 8 8 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 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 20 7 9 9 5 6 8 22 9 10 23 7 24 25 11 26 12 13 14 15 27 28 29 16 30 17 31 18 32 19 33 20 34 20 35 21 36 21 37 38 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 4 5 6 8 22 3 1 5 4 9 10 23 3 1 7 2 6 11 26 3 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 -5.5966 2.975 3.5454 0.3148 1.1829 0.659 2.1424 -1.1798 2.6652 0.9832 2.5508 -1.6833 -2.027 0.8224 0.963 -3.0518 -3.3955 0.6394 0.7802 -3.908 0.6185 0.5596 0.9123 0.0592 0.4122 2.3821 1.9446 3.6029 2.4698 -1.0691 -1.6396 0.8707 1.0893 -3.4387 -4.0508 0.5222 0.7645 0.4783 -0.111 -1.8315 0.3313 -1.1313 -0.1506 -2.5633 -2.836 -0.8724 -0.5119 1.2886 -2.9656 -0.3874 -1.1242 1.5619 2.3168 -0.1507 -0.8879 2.8785 3.6335 -0.401 3.9144 -1.0581 -0.2142 -3.2931 -2.7002 -3.7815 -3.7149 -3.2641 -2.013 -0.2086 -1.5051 0.7989 2.1112 0.2216 -1.0881 3.0989 4.4401 4.9398 -0.3402 -0.6097 -0.7847 0.2225 -0.5942 -0.1898 0.0085 0.0804 -0.6224 -0.132 1.4728 -1.1214 1.1536 1.2223 -1.0684 -1.2517 1.0234 1.6449 -0.6457 -0.1792 0.7109 1.2871 -1.656 0.3679 -1.2515 -0.4919 1.9907 1.5423 2.0057 -1.9955 2.0945 1.9903 -2.1277 -2.1969 1.8673 2.702 -1.3729 1.0403 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000186EF00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.8755 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 10165383 225 17327776253000173609 10366900 7 18187648050503044911 104564 63 18053956060432279382 11578080 2 17199359539626283418 11582403 64 15981711198384081248 116883 192 17836368146576741639 12156800 1 17252826522521743553 12173636 292 17475512158862680213 12293681 160 18193865793200973812 12730499 353 18264777747725507459 12788726 201 18048878485628669602 13132413 78 18271259239125954704 13134695 92 18412537695991991389 13140716 1 18049436238565732403 13149001 5 17836676341050993902 13294875 104 18198057178184938432 13583140 156 18338243781836086999 13681431 1 18412548699497873198 13911987 19 18191049930963426358 14713325 29 16603520337655686148 14866123 147 16606028795956546219 15230672 131 17685783824097091108 15420108 30 17843657067171596426 16945 1 18334582377317274198 18785283 64 18190467258161355097 18981168 100 17834678579620300421 21041028 32 18194397801787565879 21524375 3 17766281259590596823 21731228 192 17689988355357945161 22289505 5 18335976468336291341 2255824 54 18269272524825264399 23175994 123 18409459067555222895 23419403 2 17396366769322060718 23526113 38 17967251975280676115 23558518 356 17758685442904321018 23559900 14 18187928443311481727 238 59 18194672890132440799 25147074 1 17683821908430963358 283562 15 18194125105951491634 350125 39 17690288526490740846 474 4 18197770223141161889 495365 180 18267014141317246597 5895379 119 16055781788301986033 6438718 38 17484515638554527501 6442390 28 17473843091463617171 70251023 43 18127703625533999630 7164475 11 17906172854395921174 7364860 26 18340484568714808647 7471813 234 18060412504764974881 81228 2 17761493590900323346 84936 182 17984983949694402561 9981440 41 16120479551940516328 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 422.3 6.35 4.35 1.36 9.76 3.03 -0.3 -2.67 0.87 -4.57 -1.13 -0.09 0.29 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 903.912 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 233.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 9 30 14 33 32 17 27 34 23 26 13 31 22 28 5 29 10 2 1 25 20 24 18 12 7 11 15 3 19 8 16 21 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.14 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 -0.43 20 0.18 21 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.14 5 0.2 7 0.28 8 -0.14 9 0.66 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 3 acceptor 6 10 14 15 18 19 21 rings 6 2 4 5 6 7 9 rings 6 8 12 13 16 17 20 rings 21 3 0 3 0 0 0 0 1 1