60837540 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 17 16 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 20 19 7 10 18 33 8 15 25 7 9 7 11 12 13 14 10 16 17 13 21 14 22 23 24 18 26 27 19 28 20 29 30 31 20 32 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 6.7243 1.6721 -7.3798 -4.7759 1.6281 -0.5763 0.8673 -3.3658 2.9627 3.1889 -1.2589 -1.2886 -2.6536 -2.6833 -5.5382 4.0755 4.4856 -7.0226 5.3692 5.5692 -0.7255 -0.8203 -3.1446 -3.2275 -5.2521 -5.3279 -5.2921 3.9147 4.6493 -7.6107 -7.2731 6.5761 -8.3332 1.7991 -1.7741 0.1898 -0.2137 0.7872 -0.2589 -0.2744 -0.2289 0.4096 -0.9609 0.9238 -1.4267 0.9389 -1.4117 0.9629 1.2717 -1.4971 0.6412 0.7446 -0.6222 1.8457 -2.3725 1.8807 -2.3266 -1.0831 1.7323 1.3589 2.3394 -2.5632 1.5348 -0.1447 -1.0319 -0.0009 -0.2524 0.2071 -0.971 0.0798 -0.0938 0.0478 0.0367 0.0699 -0.0598 0.1 0.3325 -0.2255 0.3434 -0.2145 0.3631 -0.1699 0.1532 0.3293 -0.1177 0.0418 0.5516 -0.4804 0.5689 -0.4349 -0.1346 -0.3895 1.355 -0.2944 0.2776 0.5604 1.0497 0.0824 -0.9544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A04EA400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.1975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.67 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17822010934611293360 10906281 52 18130242496681956539 10968037 39 18413389848016687869 12107183 9 17691409612066091626 12236239 1 18412825789265592806 125118 31 17531249435273981701 12838862 33 18339063969711866720 13167372 99 18340489950203738513 13533116 47 18059574637912618682 14251764 18 18273496780428360971 15048467 5 18410293626908617356 15183329 4 18131917048416763737 15196674 1 18411138060634678602 18335252 98 18337115656962092483 19427546 62 18261678181497140330 200 152 18273494580640402771 20157964 124 18408887326241498834 20281389 69 18260547809928150741 20645477 70 18340488864189046174 21150785 3 16559030514886753717 21267235 1 18339086990841873426 220451 1 16702301239789183527 22224240 67 16008749138645791953 23402539 116 18059850671434297199 23402655 69 18341894125937782998 23559900 14 18200869685810441680 29717793 49 17917715678120049926 300161 21 18412824707324022994 3004659 81 18411140204255687570 335352 9 18410859842076563526 34797466 226 17418099832200244324 34934 24 18411698802779672454 350125 39 18411982459589350017 3545911 37 18410294704903028740 397830 11 16589170383889543321 4073 2 18040722510327136706 4214541 1 18411700972022681776 4340502 62 16877664547661957795 4463277 17 18410575080747997785 474 4 18041002894930292516 5104073 3 18408885169872823378 542803 24 18410855460133456058 59682541 52 17632032883859378060 59755656 215 18338240366614315998 59755656 520 17676203589682621091 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 401.48 17.81 1.69 0.68 13.95 0.22 -0.02 -6.95 -1.34 -1.69 0.01 0.28 -0.01 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 852.251 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 12 14 6 8 9 4 7 13 3 10 11 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.04 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.37 16 -0.15 17 -0.15 18 0.28 19 0.18 2 -0.08 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 28 0.15 29 0.15 3 -0.68 32 0.15 33 0.4 4 -0.87 5 -0.57 6 0.05 7 0.33 8 0.1 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 5 2 5 7 9 10 rings 6 6 8 11 12 13 14 rings 6 9 10 16 17 19 20 rings 20 0 0 0 0 0 0 0 1 3