2175218 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 8 8 8 8 7 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 25 11 17 24 16 25 15 8 11 32 12 15 36 8 9 26 27 28 29 10 30 31 33 34 35 12 14 15 16 18 17 37 19 22 20 38 21 39 21 40 41 23 42 24 43 44 45 46 47 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 12 6 11 14 17 37 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 45 46 47 -0.0443 -3.3145 2.5309 1.4532 0.5279 -0.7483 2.9096 1.5104 3.3874 4.7584 -0.1816 -1.1699 0.8212 -2.4168 0.5441 1.8016 -3.4756 0.0866 2.0472 0.3324 1.3126 -4.7556 -5.4238 -4.5045 2.0114 2.9191 3.609 1.2219 1.4953 2.6843 3.4328 0.3511 4.7347 5.084 5.5036 -1.4173 -2.654 -0.6775 2.81 -0.2387 1.5042 -5.1652 -6.4471 -4.5382 2.7164 1.9058 1.0463 2.635 -0.5593 -1.4881 0.3024 2.8532 -0.0506 3.3254 3.8864 2.4412 1.8483 2.3018 1.2497 -1.8983 1.6616 -0.445 -2.359 0.7882 -2.806 -3.7272 -4.1742 -4.6348 1.1405 -0.0681 -1.0729 -1.1502 2.7447 4.1587 4.5199 4.506 1.6208 3.0307 2.5185 1.2216 1.2259 2.636 -0.7582 2.7215 -2.4622 -4.0934 -4.8808 -5.7 2.1404 -0.1915 -2.1476 -0.4704 -2.0459 -0.6429 -2.0122 0.3298 1.0886 -1.0358 0.2222 -0.375 -0.1863 0.0459 0.9677 0.6819 -0.837 -0.4296 -0.5434 -0.1363 -0.6833 0.3355 0.2614 -1.3065 0.4512 -1.1908 -0.312 0.6217 0.9313 0.7383 2.3728 -1.1169 -0.3234 -0.7999 0.9488 1.1431 1.8907 1.1653 -0.2154 1.5213 0.5328 -0.0856 -0.2022 -1.9991 1.1329 -1.7858 -0.2223 0.66 1.2549 0.8425 2.859 2.9932 2.2784 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002130F200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17762890361419679134 12553582 1 18266470815122356471 12788726 201 17398417242269744627 12839892 36 18265051521493514609 13140716 1 18194976355578739063 138480 1 18267030453291748535 14790565 3 18339082717101740972 14863182 85 18263663890411181789 14866123 147 18123461950471107394 14955137 171 18339078164995420466 15420108 30 18341888645147894215 15927050 60 18124040289281703644 16728300 4 17752176446100540794 17138139 8 17125333038697263175 19591789 44 18338796827093484620 20028762 73 18127974324163068487 21421861 104 18339941324451819321 23419403 2 17751054982278060949 23558518 356 17472134454694463956 23559900 14 18050565136592135375 3091708 16 8680405170777338293 38695281 34 18339643463799866377 469060 322 17765385995243800367 58807428 26 18268428108327149033 6287921 2 18271800198836030947 79837 15 17980767352497503427 81228 2 17542519232090162189 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.05 7.67 6.27 1.4 9.65 3.92 0.22 -3.89 4.08 -6.59 -1.43 -0.51 0.26 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1009.394 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 45 24 52 64 14 33 46 31 59 66 70 65 53 49 18 48 39 51 25 62 50 60 67 40 19 35 13 21 32 15 41 55 72 9 63 22 7 68 54 71 44 28 34 58 57 36 43 11 37 10 47 42 69 56 23 5 27 20 38 12 30 26 2 29 17 8 16 3 61 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 11 0.62 12 0.12 13 0.09 14 -0.11 15 0.54 16 0.08 17 0.09 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 0.28 3 -0.36 32 0.37 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.73 6 -0.54 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 17 22 23 24 rings 6 13 16 18 19 20 21 rings 25 0 0 0 1 1 0 0 1 4