9794343 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 8 7 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 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 12 12 13 7 13 4 23 24 4 5 14 15 10 16 6 8 7 17 9 11 18 11 12 19 20 21 22 13 25 26 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 4 2 3 10 16 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 -2.3393 4.5266 2.2163 3.1255 0.7668 -0.0438 -1.3867 0.2457 -1.9436 2.7655 -1.11 -3.3179 -3.5049 2.3423 2.5509 3.0326 0.3397 0.8907 3.4908 2.755 1.7868 -1.5008 4.7807 4.6415 -4.0779 -4.3631 1.5047 0.0913 -0.3516 0.0648 -0.4435 0.6867 0.5323 -1.6564 -0.6568 1.4446 -1.7809 -0.3785 0.9433 0.3513 -1.3215 -0.6675 1.6353 -2.5259 1.7606 2.206 1.4377 -2.7297 -0.8158 0.7643 -1.0577 1.5992 0.3129 0.0445 0.7937 -0.3855 0.4452 0.5865 0.2474 -0.0129 -0.2116 -0.9367 -0.3465 -0.4349 -0.1022 1.6296 1.1879 -1.1964 0.9445 -0.1192 -1.696 -0.1488 -1.4262 -0.7016 0.4339 0.8019 -0.7941 -0.1055 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095732700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.1729 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.473 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18271792541410196765 12119455 92 14924215040904301538 13024252 1 12685085999692258547 13380535 76 18411419492440241671 13705890 14 14907887310501211750 14252887 29 10809628065159824560 14325111 11 18412261709767271850 14897335 6 18410853248563175082 14911166 2 18201430389854364133 14943859 89 18342175570158632578 14993402 34 18335135397211173261 15775835 57 18186805789909311124 16945 1 18272640273344015563 18186145 218 18339647750113735836 20201158 50 17346885554753171382 20279233 1 16917069975450146214 20645476 183 18334009514474130798 20653085 51 18261403272960721466 21119208 17 18408604760263960844 21524375 3 18335420157779992283 231179 274 17749664091267655013 23402539 116 18201993318396408524 23402655 69 18056179303868737629 23463225 33 18337103450110941362 23552423 10 18195525883596252307 23557571 272 17772751813022533786 23559900 14 18060418024325224352 2748010 2 17838879788043946835 369184 2 16443059487334403683 474 4 17387134376395193508 4990 188 17275385395888426237 528886 8 18410006628561616803 7364860 26 18126845997742400710 9981440 41 17324081915954647088 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.68 6.43 1.58 0.82 3.3 0.22 0.02 -1.81 0.88 -0.44 0.17 0.25 -0.07 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 549.271 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 13 9 8 12 4 11 3 10 5 7 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.28 11 -0.15 12 -0.15 13 -0.01 17 0.15 18 0.15 2 -0.99 22 0.15 23 0.36 24 0.36 25 0.15 26 0.15 3 0.14 4 0.27 5 -0.14 6 -0.15 7 0.14 8 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 2 cation 1 2 donor 5 1 7 9 12 13 rings 6 5 6 7 8 9 11 rings 13 1 0 1 0 0 0 0 1 1