15106178 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 8 8 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 15 16 11 37 13 38 4 6 7 8 5 17 18 9 19 20 11 12 21 22 23 24 25 26 10 27 28 15 29 30 14 13 31 16 16 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 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 26 27 28 29 30 31 32 33 34 35 36 37 38 -0.5506 -3.2523 -0.1375 1.3221 1.9662 -1.0743 -0.6485 -0.1091 3.3719 4.0359 -1.2129 -1.7312 -2.5832 -2.0651 5.4188 -2.7502 1.9499 1.3899 1.3558 2.0303 -0.5336 -1.7086 -0.094 0.2372 -1.0944 0.5757 3.9896 3.313 4.1203 3.4145 -1.6333 -2.2044 5.8754 5.3648 6.076 -3.4126 -0.7889 -3.0207 0.885 -2.0112 1.5808 1.3422 0.0284 0.4423 2.9036 1.807 -0.1334 -1.4182 0.1772 -0.2587 -1.2938 -0.858 -1.5996 -1.5935 2.1724 1.3954 -0.8281 0.0093 2.9608 3.0659 3.76 0.9279 2.093 2.6249 0.7287 -0.1478 -1.3968 -2.2829 -0.0621 -1.1025 -2.5236 -1.659 -0.7659 -2.3987 0.5351 -1.6713 2.2614 -1.5736 -0.4781 0.023 -0.4443 -0.0347 0.147 -2.009 0.1414 -0.3536 1.304 -1.0152 -0.6302 1.6888 0.2514 0.7217 -0.3317 1.1141 -0.138 -1.5375 1.2321 -0.0829 -0.2569 -2.5624 -2.3971 -2.2663 -0.1382 1.2366 -1.4463 -0.0929 -2.075 2.7385 -0.1169 1.3432 -0.0155 1.0276 3.137 -2.4548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E6808200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.6349 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10610426 29 18059283383236852525 11127187 94 17022906765278998906 11578080 2 17916288589026144937 12363563 72 18260550039269222518 12633257 1 16988576696750886338 13024252 1 15937270901210086265 14123260 362 9943515302872546322 14817 1 14241050383255803697 15534591 1 11025794297200211436 16945 1 17059239014822767617 17780758 139 17487898900785536290 18915476 22 17463704434245152533 200 152 18260546723549175750 20361792 2 18335712683828706140 20671657 53 18338233881097238839 20711985 344 17896023386829064509 21650355 55 17132116852961421043 22713019 5 17531512209857193997 22802520 49 16372701897276575505 2306618 200 18058726893098867418 23114952 82 16590291945182682308 23419403 2 17273102856994154289 23526113 38 17750786843011241101 23559900 14 16517068813808338272 23728640 28 18047191852092447024 25 1 8502385433620653270 27216 239 12319445593818738966 2748010 2 15433401260125033341 81228 2 18113611249140382756 85463 6 18343864407529860738 90316 7 16988298528708784473 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 317.53 6.76 2.51 1.67 11.83 1.16 0.22 -6.68 -0.65 -0.71 -0.4 -1.38 0.02 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 642.055 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 35 26 8 43 46 11 48 19 45 33 12 15 47 21 27 31 32 20 9 41 34 16 40 22 50 3 6 4 38 39 30 13 25 44 24 36 23 29 14 49 28 37 17 42 7 5 10 18 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 11 0.08 12 -0.15 13 0.08 14 -0.15 16 -0.15 2 -0.53 3 0.14 31 0.15 32 0.15 36 0.15 37 0.45 38 0.45 6 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 15 hydrophobe 1 2 donor 3 3 7 8 hydrophobe 5 3 4 5 9 10 hydrophobe 6 6 11 12 13 14 16 rings 16 0 0 0 0 0 0 0 1 7