46903450 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 8 8 8 8 7 7 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 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 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 19 19 20 20 20 21 21 22 22 22 24 24 25 26 26 27 27 27 28 28 28 29 29 30 30 31 31 31 32 33 11 18 16 19 54 23 12 14 16 13 22 23 18 25 23 27 55 32 33 11 12 15 34 13 35 36 37 38 39 19 20 40 41 42 43 17 18 21 44 45 46 47 48 24 49 50 51 52 25 26 53 29 30 28 56 57 31 58 59 32 60 33 61 62 63 64 65 66 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 10 11 15 12 34 2 1 11 1 13 10 35 2 1 14 5 19 20 40 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 62 63 64 65 66 -1.3777 -1.7359 -5.5882 -0.4631 -2.7867 -0.7678 0.922 1.1117 5.5282 -3.0091 -1.7706 -2.7261 -2.0071 -4.0833 -4.2773 -1.7036 -0.4118 -0.2687 -4.2109 -4.2646 0.7393 -0.2486 -0.0702 1.9755 2.0129 3.1854 1.9576 3.0087 3.2847 4.2564 3.9272 4.4667 5.395 -3.1989 -0.9774 -3.4555 -1.7451 -2.6302 -2.5279 -4.8805 -5.139 -4.5257 -4.1695 -3.8052 -3.7761 -3.488 -5.2378 -4.2107 0.6377 -0.2182 0.7575 -0.8861 2.9364 -5.6324 1.4157 1.3373 2.4393 2.5193 3.6117 2.4981 4.2345 4.4316 3.3756 4.6946 4.5974 6.256 -0.9204 2.691 2.3031 -3.5395 1.6597 -3.6402 -0.7492 -4.615 3.7156 -0.6492 -1.4229 0.8697 -2.9241 2.218 -0.933 1.9197 1.2584 -0.1196 2.2986 3.5884 2.0406 -4.0952 -3.8996 1.4255 0.0415 2.2061 -4.9843 -3.9242 3.4365 1.7295 -3.6471 4.146 2.5153 -1.0191 -1.2797 1.3018 1.0221 -3.3186 -3.1265 1.5793 -0.415 -1.9992 -0.6451 3.2251 1.4266 4.2902 4.0169 3.5256 3.1226 -5.1886 -3.6917 -3.7463 -0.5206 2.3478 -4.9117 -5.1592 -5.9323 -2.9882 -4.2552 3.8533 0.7909 -4.5618 -3.234 -2.9198 5.1081 2.1919 0.2912 1.4146 1.8559 1.4981 -0.3981 -0.8294 0.0048 0.2134 -0.3801 -1.5035 -0.9936 -1.6424 -0.8425 -0.0222 -0.694 0.4541 0.2086 0.1488 1.4974 -0.662 0.1147 -2.1272 0.3843 -0.0521 -0.0998 -0.1637 1.3257 1.6327 0.4764 -0.9117 0.451 0.3382 -0.9878 -2.5213 -1.745 -2.3387 -2.1072 -1.653 0.1013 -0.4088 -1.1257 -0.7148 0.3557 1.914 1.9981 -0.3377 -0.4004 -1.7541 0.1455 -2.1354 -2.2759 -2.9447 -0.1955 2.8263 -0.7054 2.2113 1.063 1.9271 2.4859 1.096 -1.4549 0.1238 -0.3992 0.7346 0.8228 -1.5636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBB09A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.8785 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18192173670675467507 1100329 8 18267863874162422070 12788726 201 18051399962069959274 12857493 111 17400638221794714373 13140716 1 18411423869312311001 13540713 5 18272359838081661149 13941206 138 18336543918829869558 140371 6 17762345012585667548 14251757 5 17831858319605117526 14363568 33 18119533124267189044 14394314 77 17978221665652730466 14790565 3 18412831274192414157 14840074 17 17766548058759606615 14955137 171 17904767673992567666 15463212 79 18338512044807658125 15927050 60 18411707607615759510 15961568 22 17619343213256393078 18785283 64 18123194506978544303 21796203 349 17762088465530337898 283562 15 18051127291680941480 469060 322 17241328130798390917 59755656 520 18339933700478874828 9981440 41 18263354949060610760 9982175 49 18338500942628349818 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.74 9.72 8.21 1.5 3.36 8.6 -0.02 -13.07 0.01 6.17 -1.71 -0.94 0.78 -3.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1324.493 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.3 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 25 26 15 23 21 8 17 24 20 12 11 22 18 4 16 7 14 13 6 19 9 3 2 5 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 11 0.28 12 0.3 13 0.3 14 0.3 16 0.54 17 0.09 18 0.39 19 0.28 2 -0.57 21 -0.15 22 0.3 23 0.69 25 0.16 27 0.3 29 -0.15 3 -0.68 30 -0.15 32 0.16 33 0.16 4 -0.57 49 0.15 5 -0.66 53 0.15 54 0.4 55 0.37 6 -0.66 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.62 8 -0.73 9 -0.62 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 4 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 6 7 17 18 21 24 25 rings 6 9 26 29 30 32 33 rings 33 3 3 0 0 0 0 0 1 2