53377430 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 41 42 43 44 16 8 8 7 7 7 6 6 6 6 6 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 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 14 14 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 24 27 15 23 7 15 30 8 11 16 23 39 8 12 13 10 12 17 13 18 14 15 28 29 16 19 20 31 32 33 34 35 36 21 37 22 38 22 40 41 24 25 26 42 27 43 44 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 39 40 41 42 43 44 0.776 -0.1399 4.2244 -2.076 -0.6747 2.095 -2.7159 -2.0008 -4.6624 -3.9603 -0.0793 -4.0411 -2.6352 1.3102 -0.7637 2.3402 -6.0808 -4.6058 1.579 3.6388 2.8777 3.9077 3.0175 2.4522 3.099 2.2065 0.9118 -4.5796 -2.0856 -2.591 -6.7173 -6.1587 -6.4852 -3.9185 -5.4718 -4.9228 0.7863 4.492 1.13 3.0867 4.9182 4.1609 2.4992 0.0391 -2.8053 2.9129 -1.2377 1.8167 0.7852 -0.2641 0.9239 0.4096 -0.3506 -0.8738 1.6271 0.5513 -0.4947 2.0317 2.1943 1.0942 -0.7411 -1.8399 3.3826 1.5075 3.7959 2.8584 -1.3168 -2.6588 -3.8733 -4.9382 -4.4971 0.963 -0.8996 2.1747 -0.4614 -1.8193 -0.2412 -2.1579 -1.3821 -2.7423 4.1247 0.8509 -0.513 4.8475 3.1817 -4.0005 -5.9751 -5.0873 0.5288 2.0905 -0.2906 1.498 -0.6998 -0.0811 0.6346 -0.4468 0.0061 -1.0789 0.089 0.8679 -1.3045 -0.2246 1.3226 -0.3011 0.263 -2.0176 -0.445 -0.5982 -0.7419 -0.8185 -0.0878 0.211 0.2771 0.5924 0.7556 1.718 -2.1518 2.297 -0.5828 0.4369 1.1502 -2.8094 -2.5066 -1.4849 -0.3957 -0.6837 0.1214 -0.9153 -1.0517 0.1084 0.6944 0.9971 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E799600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18338233885434741732 1100329 8 18337952398227269766 11014199 57 17833552297504066642 11069576 57 18341315752219070055 11135609 187 18335985371366256260 11552529 35 17624405386402017506 11578080 2 18129358463147839808 11756154 67 17546735850287222287 11991303 11 17534635004038714140 12107183 9 17980491061984753873 12553582 1 18048319946928336494 12788726 201 17703526445079473193 13004483 165 17688022011944954936 13009979 54 17987239919789112730 13533116 47 18413106182854790507 13785724 45 17908999711965927191 138480 1 18264208006917192006 14659021 117 17395854272271261018 14844126 61 16819951998865143098 15403338 16 18412544280673014391 16993438 75 17540539449297885186 17138139 8 17698993312898233887 19319366 153 18268989958932187407 19930381 70 18335424517198353667 20028762 73 18343018904911220966 20511986 3 17989197188079020909 20642791 105 17255959495428211740 20645477 70 18187080689143560769 20764821 26 18265612271912523146 20775438 99 17396936264394601244 20775530 9 18194391191511806571 21133410 171 16669605981590576907 21133410 52 18266717187495906770 21421861 104 18199204926901541689 235170 7 17677040339442151133 23598288 3 17774432794371310829 345986 75 18059573534406210825 4409770 3 17472423626389186358 463206 1 18270959154346022899 4756261 7 9792582215065033845 5309563 4 18192151490794963402 5312544 6 18410858793202365663 563151 97 18337685186505334940 613672 6 17830710098411106254 7097593 13 18053953848561318120 9777508 108 17474390652464768824 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.82 9.42 6.14 1.32 11.3 5.94 0.06 1.18 -2.36 -8.89 1.23 1.22 -0.42 -2.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1166.194 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 14 12 19 15 5 13 9 3 11 4 10 8 20 22 6 7 17 21 2 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.08 10 -0.14 11 0.36 12 -0.15 13 -0.15 14 0.09 15 0.63 16 0.12 17 0.14 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.71 24 -0.05 25 -0.15 26 -0.15 27 -0.11 28 0.15 29 0.15 3 -0.57 30 0.37 37 0.15 38 0.15 39 0.37 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 6 -0.55 7 0.12 8 0.18 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 24 25 26 27 rings 6 14 16 19 20 21 22 rings 6 4 5 7 8 11 15 rings 6 7 8 9 10 12 13 rings 27 0 0 0 0 0 0 0 1 71