60193868 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 9 8 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 17 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 28 29 29 30 30 31 31 32 33 33 33 28 16 22 54 27 33 9 10 16 11 14 20 15 21 46 9 10 11 12 34 35 36 37 38 39 15 19 16 17 18 40 15 22 41 18 43 44 42 45 21 23 25 47 48 24 49 50 26 51 27 52 28 29 27 53 30 31 55 32 56 32 57 58 59 60 61 1 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 14 6 15 22 41 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 -4.7435 2.9888 -2.4795 4.2092 1.8829 -2.0912 -0.0992 0.4021 0.7051 1.591 -0.9463 0.5793 3.9833 -1.8805 -0.5027 2.9053 5.3586 5.1047 1.6862 -2.4955 1.2309 -2.1459 3.0249 2.0536 -3.9011 3.8566 3.3767 -4.9634 -4.1401 -6.2646 -5.4413 -6.5037 3.6594 0.9399 -0.0043 1.3306 2.3957 -1.1889 -0.8377 3.6515 -2.5916 5.1302 5.9248 5.5608 5.4985 -0.6847 -1.7945 -2.4908 -3.0054 -1.2821 3.4207 1.6211 4.8884 -2.6525 -3.3224 -7.0914 -5.6274 -7.5168 4.4577 2.8532 3.3483 -1.9622 -3.6461 2.3639 4.3041 -2.5301 -0.7545 2.4093 -1.2386 -1.9911 -1.9918 -1.5991 0.3064 -3.6657 0.6923 1.1177 -3.2842 -3.9571 -2.7026 1.1096 -1.0107 2.4345 0.9962 0.8754 3.5272 -0.5428 1.9602 3.2655 -1.0532 0.4027 -0.618 0.8379 0.3276 5.6173 -1.3757 -2.7733 -2.7756 -1.3801 -2.658 -1.4978 -4.2688 1.2927 -1.7659 -4.7452 -3.8505 -2.6474 3.2263 -0.5669 -2.0904 0.4237 0.7802 -0.1318 4.518 1.7723 2.5406 0.8104 -1.0155 1.5744 0.6665 6.3185 5.7635 5.8612 -0.8694 1.7932 -2.67 0.8256 0.1144 -0.8133 -0.4983 -0.5546 0.7656 -1.198 -1.2303 -0.4476 -0.3349 -1.0762 -0.687 0.6238 0.1896 -0.5937 -0.0824 0.5681 -0.1296 -2.5552 0.2934 0.1692 0.8368 0.5949 0.5318 0.0907 1.8341 0.3418 2.0852 1.3391 0.7431 1.6391 1.0519 -1.9168 -1.6142 -1.0717 -2.3187 -1.1748 -0.4946 -0.052 -0.2922 1.2482 -1.6011 -0.6057 1.286 0.7712 -2.9217 -3.1938 0.3574 0.1063 0.8819 -3.6103 2.4224 -0.2394 2.8613 1.5345 1.0083 1.4701 -0.2784 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C4C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.7365 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17917435276922820857 10411042 1 18267586797881510718 11297750 10 18042119873773590405 11578080 2 17895757279582949813 12107183 9 18126578812627825537 12788726 201 17758119198721851810 12988421 55 17980459472231428440 13140716 1 18194680604046411912 13383668 251 18338785805864752178 13540713 4 18042107813605630685 13540713 5 18059850723238240279 13785724 45 18128266592835646806 14363568 33 18410572869172136668 14444916 359 18193561284541786892 14739800 52 17560795576186013577 14787075 74 17969798392719074434 14790565 3 18050851322969199804 14849402 71 18412835689608172650 14955137 171 18197786500909380630 15347590 135 18115864097839037178 15420108 30 18130223877767029431 15775530 1 18042667447522454965 15927050 60 18125724736764189486 17980427 26 18199184164897816748 18393751 57 17904479958856098465 20028762 73 17331403576035978582 20642791 268 17844259432208932171 21033648 29 17603584141397736893 21639891 77 17900817150594635796 21927370 108 18125164831947914290 22182313 1 17822276977817645047 22223350 30 17896342348507617499 244849 19 17968364677027039165 25223398 141 17026566847064170557 283562 15 17477757348310649743 3411729 13 18272096036151431803 4058900 60 18123205742360277128 4149490 64 18336831983484658499 5171179 24 18335130952284090069 552612 73 18114466647838446733 6086070 43 18269271266785176453 6669772 16 18267864068417113276 86090 222 17458356238068372099 9896288 288 17400081263467091202 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.3 12.44 6.11 1.69 13.78 4.49 0.58 -4.28 -5.27 -14.78 -1.44 1.99 0.36 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1408.186 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 31 38 14 20 22 35 19 34 33 24 36 32 30 15 7 8 37 27 17 18 12 3 16 28 21 10 13 26 29 2 5 25 11 9 23 6 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 46 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.1 14 0.45 15 -0.33 16 0.63 17 -0.2 18 -0.2 2 -0.57 20 0.41 21 -0.15 22 0.28 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 0.19 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 40 0.1 42 0.1 43 0.1 44 0.1 45 0.1 46 0.27 5 -0.51 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.81 7 0.03 8 0.16 9 0.22 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 15 19 21 rings 6 19 21 23 24 26 27 rings 6 25 28 29 30 31 32 rings 6 6 8 11 12 14 15 rings 33 1 1 0 0 0 0 0 1 1