115224 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 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 9 10 7 8 10 10 16 13 15 16 9 17 18 11 19 20 21 22 12 13 14 23 24 15 25 1 1 1 1 1 1 2 1 1 2 3 1 1 1 1 1 1 1 1 1 2 2 1 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 4.8587 -3.2553 -1.1149 -1.9527 2.5936 -3.7869 -1.537 -0.0437 -2.4109 -1.9707 1.2151 2.1205 1.4821 3.2758 3.4638 -2.9374 -2.1103 -0.6824 0.146 -0.3283 -1.7928 -3.1231 1.9447 0.8086 3.9985 1.1967 -0.5791 -1.0577 1.2101 1.3988 2.6612 -2.3796 -0.9571 -2.1659 -0.0228 -0.4615 -1.3542 0.8878 -0.8667 0.5058 1.9842 -2.8695 -3.0198 -1.9294 -0.2896 -2.0637 -2.9816 -2.4253 1.6294 -1.551 -1.1226 -0.9302 0.4551 0.5241 0.1215 -0.3615 0.0074 1.4232 -1.2243 0.1474 0.7672 0.2253 0.6972 -0.3756 -0.4012 0.047 0.8039 -0.2365 1.897 2.2469 -2.1221 -1.3732 0.26 1.1133 -0.8072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001C21800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.337 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18342178843240320718 11127187 94 17275103933670049247 12173636 292 18411691093629744695 12186901 62 18273215292260851935 12491281 212 18333171678165859538 14123255 52 18189617150878882997 14123260 362 17895483612824666524 14250199 8 18263645241388817300 14251764 38 18120933060853825008 14251764 75 18193286195469841061 15534591 1 18334014965103666571 15775835 57 18261394377983458441 16752209 62 18199727216600129311 16945 1 18339633568010678139 17134986 127 18122056503764086965 18186145 218 17240769462964092210 18522851 268 17775007933204118910 19868273 293 18270957951633477499 20300324 65 18338800147008012070 20361792 2 14476964518572911850 20645476 183 18266733593858565931 20645477 56 18342461460324787544 20871999 31 18272930535786773677 21501502 16 18408316679617226754 21524375 3 18192145993531671753 21713013 43 17345755316549610414 22620623 9 17417230131518983591 22802520 49 18200871902166521091 22926399 65 18409736149170929032 23402539 116 18260547836351965500 23402655 69 18411139108654022244 23557571 272 18202009866726058364 23598291 2 18262223448485005394 25 1 18113904806118072890 298252 57 18267302024052906035 3060560 45 17979908311909694581 3082319 5 18413387661451241702 4028521 119 18260541251370268973 474 4 17603871143237988196 633830 44 17676496038447809482 7615 1 18115847685892590506 7832392 63 18409165480850001416 81228 2 18196356221281157995 93112 12 18342737433632988534 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 315.07 7.77 2.54 1.12 5.11 0.54 -0.03 3.52 -3.35 -2.69 -0.32 0.07 -0.23 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 640.76 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 16 11 10 13 1 15 3 14 6 7 4 12 9 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 0.64 11 -0.14 12 -0.15 13 0.16 14 -0.15 15 0.49 16 0.66 2 -0.37 23 0.15 24 0.15 25 0.15 3 -0.79 4 -0.56 5 -0.62 6 -0.56 7 0.37 8 0.51 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 5 acceptor 1 6 acceptor 3 3 4 10 cation 3 4 6 16 cation 5 2 3 7 9 10 rings 6 5 11 12 13 14 15 rings 16 0 0 0 0 0 0 0 1 1