170832 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 39 40 8 8 7 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 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 13 19 13 4 5 12 6 9 20 8 10 21 7 13 22 8 11 23 24 25 10 26 27 28 29 14 15 30 31 32 16 33 17 34 18 35 18 36 37 38 39 40 1 1 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 1 1 1 2 1 2 1 1 1 1 1 1 1 4 3 6 9 20 1 1 5 3 10 8 21 2 1 6 4 13 7 22 2 1 7 6 11 8 23 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 37 38 39 40 0.5813 -0.3689 2.5531 2.1417 2.1893 0.5951 -0.1086 0.6561 2.6117 2.6312 -1.6121 3.9714 0.2026 -2.4471 -2.1479 -3.8251 -3.526 -4.3645 0.2669 2.5884 2.6636 0.2711 -0.0097 0.3307 0.4308 1.9643 3.6242 3.6513 1.9851 4.6416 4.19 4.2242 -2.0389 -1.5348 -4.4779 -3.9462 -5.4372 0.6158 0.7809 -0.8153 1.8823 2.1616 0.2174 -0.07 -1.0203 0.0408 -0.9116 -0.9732 -1.5114 -2.1451 -0.691 0.5456 1.4803 -1.2163 0.0356 -1.0141 0.2379 -0.2871 3.2387 0.6275 -1.1004 -0.2257 -1.9254 -1.8643 -0.1202 -2.0621 -1.5232 -2.4698 -3.0269 -0.238 1.4656 0.7426 -1.7826 0.4765 -1.4219 0.8077 -0.1284 3.429 3.923 3.3959 -0.4263 1.6608 -0.4294 0.9591 -1.1398 1.0263 0.0198 -1.3275 1.1956 -0.198 -0.0653 -0.5472 0.8203 0.9183 -1.1263 0.8407 -1.2038 -0.2203 -0.7571 1.6781 -2.1245 2.0422 0.437 -1.8805 -1.9755 1.8857 1.6164 -0.4356 -0.2571 -0.1794 0.0061 -1.5947 1.7511 -1.9034 1.6068 -2.0274 -0.2802 -1.7754 -0.0755 -0.7213 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00029B5000000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.7804 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 104564 63 18130514015650415449 10618630 7 18272653394052392810 10863032 1 17749103379081995414 11086676 242 18060416880988620074 11578080 2 15576926950411105437 11680611 10 17974286521942206082 116883 192 18195525878926446580 12491281 212 15068915134985691627 13134695 92 18130776872112624993 13172582 1 18060411434738077447 14181834 199 17986092214101381305 15848700 24 18272358750943186727 16945 1 18336536235286305676 17357779 13 18201711808859622917 18175812 5 11600005453187741443 18186145 218 17822013055992802143 18785283 64 17827652653127289285 20233049 118 17822280271756892961 21501502 16 18057332673805695162 21524375 3 17401484248097846193 23175994 123 18336549326452359399 23402539 116 18413103983488741198 23419403 2 17484480557098052584 23526113 38 18113902675640383475 23559900 14 18115014192065891234 2748010 2 18128809751041470524 296302 2 18333731338000304238 31174 14 18190466150355100811 54040823 5 18333734649525701594 7364860 26 18192996147721758341 7495541 125 18042129911312464891 74978 22 18338513157546845075 77492 1 16487254391762729695 81228 2 18125163727613363233 9981440 41 14422400279234619502 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 374.29 6.34 2.34 1.4 3.75 1.94 -0.09 -2.18 0.66 -0.93 -0.07 0.02 0.08 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 801.888 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 207.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 2 4 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.43 11 -0.14 12 0.27 13 0.66 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.57 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.27 5 0.27 6 0.06 7 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 cation 6 11 14 15 16 17 18 rings 8 3 4 5 6 7 8 9 10 rings 19 4 4 0 0 0 0 0 1 1