24100 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 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 14 15 16 16 16 7 13 9 13 13 24 25 8 9 17 10 11 18 19 14 20 15 21 14 15 16 22 23 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 1 7 4 8 9 17 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 4.3594 4.0507 3.9645 -2.7999 -4.0535 -4.8603 -2.0954 -0.6139 -2.7548 0.2904 -0.1469 2.1286 -3.9492 1.6617 1.2242 3.5945 -2.2838 -2.8828 -2.1883 -0.0617 -0.8322 2.3502 1.5787 -5.7563 -4.6696 0.8348 -1.2611 -0.5837 -0.4919 0.4457 -1.401 0.6954 0.4498 1.1298 1.4673 -0.7952 -0.0047 -0.4552 1.2402 -1.0225 -0.2478 1.4233 2.2168 0.8328 2.442 -1.6 2.0455 -1.9951 -1.4761 -2.0586 0.2301 0.6944 -1.3701 0.7437 -0.9176 0.37 0.3882 0.261 -0.9081 0.565 -0.1605 0.0256 0.0093 0.4471 -0.278 -0.0999 1.1878 -0.9417 -1.7985 0.8925 -0.412 0.6878 -0.6091 -0.0991 1.1181 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005E2400000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.8704 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 11089746 13 13767918057132943590 11401426 45 18272642437596030553 11543360 7 17023194850252303190 11806522 49 18343301495898491489 12032990 46 18272656727120879956 12236239 1 16558752317449845483 12670546 56 16226034588057055012 13675066 3 16702306736935716129 13690532 89 18413107247268045754 14252887 29 17489875920827100630 16945 1 18059855043452612816 17834072 33 13406797757041848233 18186145 218 18409173181900403968 19026448 5 16805321067868600472 19433438 38 18187079538419158671 1986462 14 18187363212355808453 200 152 17917703613678240949 20281475 54 18338521832916228226 20645477 70 18412265004556184358 20871999 31 17676201377963678949 21267235 1 18343029878246518398 22094290 60 17822008701180690237 221490 88 18194123151535221531 22485316 2 18334290963638313602 23402539 116 17312814975095168039 23402655 69 18272928297956078549 23557571 272 18040434365693125877 23559900 14 18260261920078111098 265663 24 16805319994042302610 2748010 2 18126565849936354192 296302 2 8430313549867783241 5104073 3 18342455911221740977 8809292 202 18335143154349813115 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.62 8.95 1.36 0.89 0.79 0.09 0.15 -2.4 0.61 0.06 -0.11 0.04 0.02 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 628.717 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 5 4 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.34 10 -0.15 11 -0.15 12 -0.14 13 0.65 14 -0.15 15 -0.15 16 1.16 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.4 3 -0.34 4 -0.43 5 -0.7 6 -0.85 7 0.42 8 -0.14 9 0.25 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 6 donor 3 5 6 13 cation 5 4 5 7 9 13 rings 6 8 10 11 12 14 15 rings 16 1 0 1 0 0 0 0 1 2