166581 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 17 8 7 7 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 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 14 14 14 15 15 16 16 18 19 18 17 11 14 13 17 32 6 7 20 21 8 22 23 9 24 25 10 11 10 26 27 28 12 13 15 16 17 29 30 18 31 19 33 19 34 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 -0.4043 -2.769 -0.1098 -2.5293 3.6271 2.1018 4.3005 1.6439 3.9114 2.4532 0.2356 -0.6808 -1.9348 -1.4963 -0.2259 -2.6594 -2.2946 -0.9807 -2.1886 3.9736 3.9201 1.6703 1.7305 4.0068 5.3896 4.1739 4.4929 2.0779 -1.8973 -1.5832 0.7188 -3.2553 -3.6176 -2.7813 4.3936 -3.294 -1.9064 -1.0363 -1.0174 -0.9286 0.1575 -0.5459 0.2202 -0.0426 -0.7501 0.3952 0.2174 -2.1227 1.6961 1.3449 -2.2195 2.8068 2.6317 -1.957 -1.0421 -1.8935 -0.182 1.0921 0.0785 1.2076 -0.5178 0.1805 -1.3498 -3.0731 1.8734 -1.056 1.2309 3.4865 0.4465 -0.3559 0.9345 -0.6494 -1.355 -1.2458 -0.6509 0.1292 0.8285 1.0724 0.4776 0.2169 -0.393 1.2883 0.4899 -0.8105 0.0162 0.1131 -0.5525 -0.9058 -2.4106 -1.537 -1.9589 -1.1461 -0.7427 1.2248 1.394 2.0679 1.9539 1.8261 0.9932 -1.3614 -1.3134 -0.8679 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00028AB500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.1992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.457 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18122055412479170045 10764073 3 16615954224574201203 11582403 64 16187408650110449680 11640471 11 17604152506603512828 11725454 13 17126434525793515922 12173636 292 18050846619974476573 12553582 1 18264203780611727491 12788726 201 18334300863532649752 13140716 1 18337109063522473217 13149001 5 18192121967548214165 13583140 156 17916279720567213322 13764800 53 18115885017647944544 14790565 3 18267592308214242993 16945 1 18339635633894942649 17134986 127 17544762222646718940 17357779 13 18199737214830437423 1813 80 18123487212978684187 19868273 325 18338239378650284475 20465049 17 16832082927322639325 20510252 161 18335144180419248162 20645476 183 18115873983945454917 20671657 1 16828119162182188753 20871999 31 18411412900087000725 20905425 154 18048321329718148972 21524375 3 17755870714284542064 22802520 49 18201726094005186710 23352939 185 18125453156932679737 23402539 116 18336537296539126662 23419403 2 17701802500561145537 23557571 272 18412547626209600028 23559900 14 18341609253916384090 2748010 2 18196916975910516585 350125 39 17760652464541835529 352729 6 17976524036647341395 394222 165 17317592189972817081 46194498 28 17404825600191073023 532947 4 17259634062823879212 6442390 28 17909570375506513113 7364860 26 17547292662763480433 77492 1 17240478109446478298 81228 2 18337684069432886843 84936 31 17340687800580071312 9709674 26 18271806775005746718 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 377.05 5.82 4.08 1.16 6.65 2.08 -0.03 -0.17 -1.61 -4.72 0.6 0.58 -0.25 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 805.99 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 208.3 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 22 1 -0.18 10 -0.29 11 0.35 12 0.09 13 0.12 14 0.31 15 -0.15 16 -0.15 17 0.57 18 0.18 19 -0.15 2 -0.57 28 0.15 3 -0.7 31 0.15 32 0.37 33 0.15 34 0.15 4 -0.55 6 0.14 8 -0.12 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 donor 6 12 13 15 16 18 19 rings 6 5 6 7 8 9 10 rings 7 3 4 11 12 13 14 17 rings 19 0 0 0 0 0 0 0 1 3