19057181 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 53 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 6 6 6 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 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 18 18 18 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 29 10 27 20 29 13 19 8 13 32 12 19 36 9 30 31 10 11 14 15 33 13 16 17 34 17 35 20 37 38 19 21 22 23 24 39 25 40 26 41 28 42 28 43 29 44 45 46 47 48 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 12 7 13 16 20 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 48 6.2922 -3.8933 3.734 -0.6582 -0.804 -1.2467 1.2895 -2.627 -3.5292 -4.1208 -3.7729 1.0122 -0.3666 -4.9564 -4.6084 1.8947 -5.2001 0.8517 0.3589 3.2432 2.2049 -0.039 4.2115 2.6672 0.4234 5.3716 -4.5386 1.7764 5.0298 -2.7116 -2.9156 -0.9267 -3.3216 -5.4501 -4.7983 2.2187 1.5807 -5.8502 2.9275 -1.096 4.1045 3.7195 -0.2698 6.3328 -5.6291 -4.1947 -4.2464 2.1363 0.3528 -1.3813 -0.9648 -1.7477 0.8269 -1.9992 -0.0357 -2.3575 -1.1573 -0.7247 -0.4729 -1.3546 -1.7207 0.3923 0.6441 -2.3593 1.0767 2.3519 0.9782 -2.1815 2.6529 3.3407 -3.1496 3.9425 4.6303 -2.4851 -0.8705 4.9312 -1.1582 -2.8827 -3.08 -1.9337 -0.7985 0.7864 1.1769 0.1825 -3.3777 1.9467 1.9247 3.1243 -4.2047 4.1792 5.4001 -2.9306 -0.9328 0.1411 -1.5128 5.9356 -1.3236 -2.0898 -0.3236 2.2764 0.9151 0.0507 0.3854 0.2836 0.269 -0.9178 1.4596 0.6192 1.0825 -0.9137 1.4636 0.4692 0.277 0.2689 0.5489 0.0308 0.4245 -0.1492 -0.099 0.1619 -0.4118 -0.5634 -3.2545 -0.2562 -0.6839 1.2428 -0.4876 -0.9116 2.3928 -1.7952 2.3907 0.0424 0.6892 0.2815 0.7805 -0.2804 0.1117 0.2902 -0.7381 -0.7798 -3.1726 -3.496 -4.092 -0.459 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0122CA1D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.1005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17610575875161065349 10940486 97 17988914621705909367 11049842 53 17537737859680092188 11297750 10 17535495903847112154 11621639 179 18042954382157668357 12293681 160 17968378944618785402 12553582 1 18336820880017901195 12788726 201 18044661901923736874 13009979 54 17775281682051862371 13590594 115 18338521815837008297 13726171 33 14996842083682246223 138480 1 18338243755802156040 14347329 18 16517073039796993967 14508225 48 18340484474542065278 15081414 286 18410584997943464146 15276724 80 18194973941432825732 15439362 3 18338236088906354625 15775530 1 17464558750775306330 16087824 20 18121788218759348537 21304303 64 18338249192697840555 21814621 53 15430031020673067008 23536364 44 18045212752368242124 23559900 14 18339926034236064664 23929065 36 17905021692071446066 24771293 8 18201147850316913600 24771750 20 17901406793791200188 4017518 198 17769654532461235748 4280585 95 18339631261898096154 5081480 168 18410856581215145797 5171179 24 18341598292194955057 532947 4 18123761017744827104 5969126 39 18269266860444201110 7164475 11 18122065295921480958 7399639 24 17398408892526469130 9981440 41 17690277535595604225 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.3 12.54 5.49 1.7 1.93 7.99 -1.15 -6.06 -5.7 5.81 0.12 -2.68 -0.81 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1219.81 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 48 67 56 59 19 82 22 39 73 64 11 71 74 45 84 51 63 10 37 80 75 33 58 18 14 78 40 41 27 50 26 15 61 55 47 21 25 68 16 23 52 53 31 44 81 30 65 43 62 12 85 20 83 49 72 42 35 32 66 76 38 36 79 54 46 5 77 28 69 13 57 17 60 24 34 29 3 2 70 6 7 8 9 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.03 10 0.08 11 -0.15 12 0.12 13 0.62 14 -0.15 15 -0.15 16 -0.11 17 -0.15 18 0.09 19 0.54 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 0.17 3 -0.28 32 0.37 33 0.15 34 0.15 35 0.15 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 48 0.15 5 -0.57 6 -0.73 7 -0.54 8 0.44 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 3 20 23 26 29 rings 6 18 21 22 24 25 28 rings 6 9 10 11 14 15 17 rings 29 0 0 0 1 1 0 0 1 4