42601330 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 8 8 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 22 22 24 24 24 25 25 26 26 27 27 28 28 29 29 30 17 23 23 24 60 5 8 10 12 6 11 31 7 16 18 13 14 32 9 33 34 15 17 21 13 35 36 15 37 38 17 39 40 41 42 19 22 23 43 44 20 45 46 47 48 49 20 50 51 52 53 54 55 56 57 58 59 25 61 62 26 27 28 63 29 64 30 65 30 66 67 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 1 2 1 1 1 1 4 5 8 10 12 1 1 5 4 6 11 31 3 1 6 5 7 16 18 1 1 7 6 13 14 32 3 1 9 8 17 15 21 2 1 14 7 22 19 23 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -3.1719 3.449 2.7436 -2.4674 -1.9607 -0.403 0.1852 -4.0115 -4.2467 -2.0638 -2.4499 -2.0905 -0.8919 1.5527 -3.9067 -0.283 -3.1758 0.418 1.5575 1.1009 -5.6504 1.9553 2.6832 3.7473 3.3067 3.5867 2.6166 3.1768 2.2067 2.4869 -2.5005 0.3262 -4.4107 -4.4872 -2.9091 -1.8176 -2.327 -1.8418 -1.1042 -2.178 -0.5027 -1.2558 -4.081 -4.5712 -0.5747 -0.9906 0.3623 0.0735 1.4711 0.8904 2.5539 1.8174 1.061 -6.4047 -5.7838 -5.8541 1.3856 1.7898 3.0147 2.0886 4.6827 3.9469 4.1246 2.3898 3.3946 1.6683 2.1671 2.9727 -1.5719 -0.5155 -0.5249 -0.8445 -1.1946 -1.6836 -0.4151 0.8776 -1.6133 0.202 0.9025 -2.4886 -2.4557 0.6402 -2.3257 1.749 0.0172 -3.5061 -2.9504 1.4266 -3.1516 -1.4758 0.5234 1.7562 1.8948 2.7625 3.0397 3.9072 4.0458 -1.7668 -0.781 -0.3369 -1.2827 -2.2832 -1.1552 -0.1887 1.1113 1.2264 1.0151 -2.954 -3.3103 1.5517 -0.1304 -1.9434 -3.1331 0.8654 0.3516 -0.2109 -4.3344 -3.9513 -2.233 -3.7728 0.7175 2.3674 1.6357 -4.0758 -2.5227 -3.4393 -0.5274 0.1401 0.7535 1.1199 2.6649 3.1474 4.6902 4.9369 0.5586 -0.7156 1.2352 0.729 -0.7159 -0.8314 0.5554 0.7033 -0.0778 1.7364 -1.7535 1.2009 1.3032 0.4577 -1.5545 -1.8996 0.5636 -1.3463 -0.6645 -2.0056 0.1162 1.7761 0.2399 1.2715 0.5364 -0.8231 1.2124 -1.5065 0.5289 -0.8306 -0.9833 1.1606 1.7244 0.2306 1.9419 2.7029 -2.7703 -1.6932 0.8729 2.2865 2.2131 0.675 -2.1398 -1.966 -2.886 -1.6697 -0.6604 -2.3306 -1.4949 -0.3901 -0.7843 -2.4151 -2.7308 -0.2408 -0.4296 1.1724 1.9278 2.6579 1.7744 2.0089 0.8468 2.3242 -1.3623 2.2707 -2.5651 1.0548 -1.3628 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028A0B7200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.6663 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.566 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 17403461161398419236 11456790 92 17317325000257981497 11578080 2 18116460131565719001 11640471 11 18129925884388094742 12156800 1 15812920809317785040 12173636 292 17831860522955027946 12293681 4 17112113158681081894 12403259 327 17822004272863875282 12422481 6 17837740384997420298 12633257 1 17967802830484632464 12788726 201 17402885017537560622 128993 33 18048597320311519296 13122387 1 17618221706889902760 13583140 156 18114169792757889171 13965767 371 17626069024762283450 14251757 17 14189299312819985269 14840074 17 17690575495031771307 151778 21 18189338025275929908 15475509 84 16386482703578018641 17974551 9 15000450680602142664 19930381 70 18408882971076485585 20567600 299 18057312903713139928 20600515 1 17753349568640578582 21033648 29 17096642111313793175 21475661 188 18333165072321438096 21756936 100 17974574907801052716 21860390 5 18268427936691663022 21864079 5 18048875488147587808 22907989 373 17617090751684558102 23227448 37 18411415146307650835 23559900 14 18411981321602098555 238 59 18272092733564265480 26353 1 17266976159155541030 3298306 158 18340206396726750081 3493558 16 17699289855000488177 35225 105 17689457282889099916 392239 28 18334866047523394731 469060 322 15728662003655618776 474 4 18410567388118620787 50150288 127 13923930184349619460 5048184 11 17976256056400190220 5081480 168 17413624686150565174 6287921 2 18272652303389078543 9981440 41 18267579289766312411 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.67 8.2 5.04 1.87 5.31 1.27 0.37 7.05 -0.58 -4.83 0.22 -0.14 -0.78 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1301.684 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 37 20 60 45 2 48 7 43 53 51 56 74 36 61 50 4 24 73 6 10 17 66 47 15 41 14 65 57 29 42 40 62 46 69 34 23 52 13 27 22 39 3 72 31 55 54 76 11 59 12 19 58 26 5 68 49 38 67 63 35 71 32 44 9 75 28 30 8 70 16 18 25 64 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 12 0.06 14 0.06 17 0.45 2 -0.57 23 0.57 24 0.44 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.73 30 -0.15 60 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 6 25 26 27 28 29 30 rings 6 4 5 6 7 10 13 rings 6 6 7 14 16 19 20 rings 8 4 5 8 9 11 12 15 17 rings 30 6 4 2 0 0 0 0 1 4