7515718 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 45 46 47 48 16 8 8 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 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 16 16 16 17 17 17 19 19 19 20 20 21 22 22 23 23 25 25 26 18 20 24 48 24 6 7 8 18 21 10 11 16 27 28 17 29 30 13 14 15 13 31 14 32 15 18 19 33 34 35 36 37 38 39 40 41 24 42 43 21 22 23 25 44 26 45 26 46 47 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 12 18 19 15 35 9 2 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 45 46 47 48 -3.4738 0.2822 -0.5072 5.4401 -3.0799 4.0326 6.1785 6.1653 1.2645 3.3435 3.3298 -1.0798 1.9515 1.9378 -0.2026 6.1602 6.3233 -2.4742 -0.4617 -4.8595 -4.4486 -6.2126 -5.4289 -0.2408 -7.1623 -6.7777 5.8274 7.2252 7.1692 5.7126 3.8282 3.8032 1.4253 1.4025 -0.5746 6.5954 5.1521 6.7525 6.8569 5.3675 6.9049 -1.0969 0.4973 -6.5202 -5.1395 -8.2151 -7.5305 0.4255 0.9676 3.6128 2.0211 -0.4153 -0.8631 -0.5059 -0.6634 -0.0595 -0.6827 -0.8484 -0.2522 0.2423 -0.9374 -0.3411 -0.7764 0.571 -1.2749 0.0184 1.616 0.1454 -0.8023 0.3261 -1.5961 2.3919 -0.4723 -1.4215 -1.5528 -0.8912 0.2978 0.7837 -1.0599 0.021 -1.2057 -0.1458 -1.775 1.43 0.856 0.3955 -2.0762 -1.6853 -1.013 2.2185 1.5317 1.0652 -2.3406 -0.3486 -2.0334 4.1479 1.257 -0.4071 -1.827 0.098 -0.5167 0.0831 1.3202 -1.1053 0.0542 1.2464 -1.0948 0.2914 1.2318 -1.1094 0.0391 2.2011 -1.9986 0.2442 0.5851 0.6432 -0.2991 0.9718 -0.9334 -0.6938 0.3295 -0.611 1.8552 1.0794 -0.8405 -1.639 2.1928 -2.031 2.1443 -2.0348 -0.1845 1.6784 2.5148 3.105 -1.4752 -2.3355 -2.8884 1.2407 1.107 1.7051 -1.6697 0.5694 -1.1004 -1.2167 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0072AE4600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.1031 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17467079969333811611 10366900 7 18113345193702296520 11315181 36 16845574232471430987 11524674 6 14333407844276502535 12236239 1 18186520981753239459 12516196 113 18408321090390163337 12730499 353 16487257664691430750 13533116 47 17749385932797338754 13782708 43 17703235001378322990 13911987 19 17313117349077207962 14341114 176 16559031596970566866 14347332 77 18192434065773854014 14933364 13 16988844981635013555 15183329 4 13695860398702128472 15439362 3 17825957193354964717 15849732 13 18060700598423250871 17492 89 17899123919910643146 1813 80 18410299094824050125 18222031 100 18410292518780505841 18335252 98 17418094339084629258 18681886 176 18272086145485587379 200 152 17458345217081620718 20157964 124 15140962855521605762 20612939 158 18188494691741907253 21033648 29 15769483228500311915 21267235 1 18201443606096773707 21403212 168 12247684829165131573 21641784 216 17458919132340030308 22224240 67 17704064114280539110 23035841 295 18273217482409764771 23402539 116 18410291393493994519 23557571 272 18270128911650830908 23559900 14 17131824400486119523 24771293 8 18342733070057531600 249057 3 18409447008463351311 3009799 131 16950282922668162525 3383291 50 18270120240508518931 3411729 13 18056190508710776664 34797466 226 16415487085826801848 4073 2 17561080353682019975 4325135 7 18202564008176289768 4340502 62 16487258768154965902 5486654 2 17968101923480929834 67856867 119 18200311169112712601 7495541 125 17531821259130437283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.22 19 1.95 1.61 2.83 1.51 0.05 -7.61 -2.49 0.7 0.88 -2.53 0.33 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1096.872 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 28 14 26 27 6 25 11 22 23 9 19 15 4 13 7 20 24 3 16 21 18 8 17 10 1 5 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.15 11 -0.15 12 -0.09 13 -0.15 14 -0.15 15 -0.18 18 0.33 19 0.2 2 -0.65 20 0.04 21 0.23 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.84 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.57 6 0.1 7 0.37 8 0.37 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 24 anion 5 1 5 18 20 21 rings 6 20 21 22 23 25 26 rings 6 6 9 10 11 13 14 rings 26 0 0 0 1 1 0 0 1 1