60837227 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 17 16 7 7 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 2 2 3 3 3 4 4 5 5 5 5 6 6 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 20 19 7 10 6 8 25 7 9 6 7 21 22 23 24 11 12 10 14 15 13 16 17 26 18 27 19 28 20 29 30 31 32 18 33 34 20 35 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 -5.4085 -1.5962 1.8802 -1.4585 0.2536 1.5947 -0.9056 2.9996 -2.5187 -2.751 3.2154 3.9163 4.348 -3.3553 -3.7877 2.2501 5.0491 5.2649 -4.3894 -4.6011 0.0855 0.3323 2.3822 1.5456 1.2496 3.793 4.5321 -3.1863 -3.9588 2.5586 2.1831 1.2571 5.7636 6.147 -5.406 2.6137 -2.1321 -0.6517 -0.644 -2.4236 -2.0571 -1.6677 -0.0245 -0.1699 -0.8603 1.338 -0.7718 1.9532 0.9197 -0.4995 2.1617 -0.1567 1.2058 1.2842 0.5824 -3.5024 -2.2392 -2.665 -2.3077 -0.107 -1.8346 3.0136 1.4657 -1.0429 3.2118 1.7951 2.1398 -0.7382 1.6847 0.8665 0.3325 -0.8706 0.6592 1.2315 1.1466 0.4842 0.6236 0.1372 0.4725 -0.721 0.3434 -0.602 -0.1897 0.7989 -1.5965 1.1322 -1.1352 -0.9291 -0.0681 -1.2498 1.0375 2.2264 0.9455 -0.5824 1.2351 -0.7872 -0.0385 1.7235 -2.5208 1.1822 2.1619 0.6706 -1.7105 -1.3441 -1.9242 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A04D6B00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.1467 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.518 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 13542463151192979252 10498660 4 18260259789325991212 10928967 22 10591502644837425292 12363563 72 12535352324141109042 12596602 18 13334743413872423756 12788726 201 17702669822094334065 12892183 10 12757143567511989822 13544653 18 10664101155456109194 1420 369 10087922982046488252 14251764 38 18267022954147435852 14848178 5 10303802177608096757 14848178 96 18333726940207039788 14931854 50 18343303639066697108 14950920 106 12685081618741390204 15188451 53 11025806418194305465 15210252 30 18259989292808740764 15342168 16 18261393300352712719 15475509 35 8428015592885204437 16994733 274 16662581369883754591 17780758 139 7853311812279594358 17834072 32 18260552255292778396 1813 80 11527950109654758659 18335252 114 18125151637750007837 18608769 82 18192437587330493363 193927 3 12103847890376741774 19862831 5 18060701701670936322 21033648 29 18334858367684194592 21315764 119 16271652165984323405 21864079 5 18335134353702899568 221357 26 18129943502275111115 22182937 141 18188776170454428971 22393880 68 18130499820709350204 23402655 69 18413392059866784188 23559900 14 16702009894455231562 2637199 183 18411698764177610555 2838139 119 18410008806136578540 3472631 163 18342458093698272573 4028521 119 18410291453781740174 474 4 18261949661673418779 5104073 3 17821727238883283850 5252454 2 18186513306651806870 56633871 153 8718286670828155325 57724786 102 17821731620113571084 633830 44 18409727348350423046 76465 3 10231745687397765379 7808743 9 17750239265204454860 7970288 3 10519984854973707036 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.35 12.46 2.77 1.32 1.77 0.17 -0.16 8.86 -4.31 -0.64 0.62 -0.35 -0.22 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 858.716 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 35 42 23 7 37 24 59 33 51 57 45 40 17 36 29 49 6 14 53 22 26 25 30 19 20 16 38 62 27 21 5 58 52 39 13 61 54 28 18 8 47 34 43 41 2 50 46 31 15 1 10 12 44 9 60 4 56 32 11 48 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.04 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 0.18 2 -0.08 20 -0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.87 33 0.15 34 0.15 35 0.15 4 -0.57 5 0.18 6 0.37 7 0.2 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 6 1 3 cation 1 3 donor 1 4 acceptor 5 2 4 7 9 10 rings 6 8 11 12 13 17 18 rings 6 9 10 14 15 19 20 rings 20 0 0 0 0 0 0 0 1 2