641115 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 8 8 8 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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 10 14 19 16 19 8 9 10 6 7 20 21 8 22 23 9 24 25 26 27 28 29 11 12 30 13 31 15 17 15 16 32 18 18 33 34 35 36 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 11 10 30 12 31 13 2 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 -2.3684 3.7294 5.4491 -3.2724 -5.5463 -5.6144 -4.1141 -4.6346 -3.1438 -2.234 -0.8723 0.154 1.5682 3.2194 1.8822 4.2014 2.5537 3.9004 5.1426 -5.913 -6.2011 -5.3747 -6.6333 -4.0681 -3.8062 -4.6686 -4.9182 -3.3799 -2.1289 -0.75 -0.011 1.1477 2.2931 4.6771 5.5362 5.6405 2.2672 -2.0598 -0.3783 0.1844 -1.5614 -0.0677 -2.0725 0.7126 -1.2542 1.0574 0.4972 1.2947 0.8866 -0.7981 -0.465 0.162 1.8728 1.5083 -1.7862 -1.7464 -2.112 0.0961 0.3001 -3.1267 -2.0165 1.7727 0.6378 -1.3879 -1.6249 -0.5059 2.3151 -1.2567 2.9283 2.2615 -2.2699 -2.2168 -0.2266 0.0381 -0.1132 0.2817 -0.1614 -0.467 -0.2901 0.403 0.5616 -0.0351 -0.1451 0.1485 0.077 0.0294 0.0983 -0.0569 -0.0101 -0.0789 -0.0531 0.8556 -0.8458 -1.525 -0.3034 0.0047 -1.3416 0.1323 1.4596 1.6246 0.4203 -0.527 0.4874 0.1863 -0.0272 -0.147 -0.9545 0.8233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009C85B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.8598 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10835480 77 18338507629829502861 12107183 9 17836935499024349673 12555020 224 18410002257245356271 12596602 18 16917349259650995706 12916748 109 9583524235002582029 12916754 54 18411420604947560729 13167823 11 18411981373189035591 13288520 33 18411982464511577525 13533116 47 18342457092728117209 13685833 64 18334861653924883083 14251764 18 18202007651298107833 14341114 176 18411706469343645160 14576447 43 18408324372214669298 15183329 4 18261946372245168295 15188451 53 15410598342637688109 15196674 1 18410856590031803187 15352361 1 18410856572756806553 15880784 105 18202285835517714115 17834072 33 18411138064744711325 17844677 252 18411706486676923881 17857418 61 18410853261126154715 1813 80 17385722521459596773 19141452 34 18411141333858310785 200 152 18273214209828976897 20028762 73 18343861100447923294 20261772 1 17918270982551896430 20281475 54 18412547630357277041 20374829 77 18407755941587566299 20403669 9 18341618105052775119 20645477 70 18410011035519952182 21065198 48 18272657848002304177 21267235 1 18411989044169444374 21673915 165 18410855477340056278 220451 1 18341623641423693005 221490 88 18335709381299594368 22646028 1 18413389843136346521 23402539 116 18411133624360651981 23522609 53 18122660259859922404 23557571 272 17603296051080030389 23559900 14 18338508737983455593 239999 70 18201726171794340988 26918003 58 18130787841269136505 2871803 45 18186516613808195427 3004659 81 18260545632221047426 314194 84 18270120248596254059 3268164 11 16588016892759012789 351380 180 18410012143437060619 4073 2 18115030821624977411 4214541 1 18410856530013277681 4325135 7 18334016116561071020 465052 167 18201723946674435526 5104073 3 18272652346164802001 5283173 99 18187917349337519349 542803 24 11891330954629560801 559249 180 18411698756304925123 57483677 66 18412262852476485863 59682541 35 18201145642845804210 59755656 520 18192147089176516125 7495541 125 17918269883177262712 77779 3 18410857659230921937 7970288 3 18049720712105959618 960060 61 17967258606699352262 9709674 26 18261679275948734651 9971528 1 18040434433811553652 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.42 14.11 2.23 0.65 4.16 0.26 0.01 6.11 -0.77 -0.34 -0.07 0.22 0.02 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 790.015 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 8 5 25 15 13 24 1 22 3 17 7 21 16 12 4 9 20 14 10 11 18 6 23 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 10 0.62 11 -0.14 12 -0.18 13 0.03 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.56 2 -0.36 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.66 8 0.3 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 2 3 14 16 19 rings 6 13 14 15 16 17 18 rings 6 4 5 6 7 8 9 rings 19 0 0 0 1 1 0 0 1 1