54726654 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 16 16 8 8 8 8 7 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 17 17 17 20 20 21 21 23 23 25 25 25 12 18 17 18 22 25 16 37 19 24 10 19 28 13 24 33 13 18 11 26 27 14 15 13 16 20 29 21 30 23 19 31 32 22 34 22 35 24 36 38 39 40 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 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 36 37 38 39 40 -0.4509 -3.3643 3.0334 2.6344 -3.7511 3.0365 -2.9689 0.9185 -1.2299 -2.3755 -0.9389 0.7463 0.1414 0.0784 -0.6211 2.1477 -4.1282 -1.656 -3.6102 1.4133 0.7137 1.7309 2.9102 2.304 3.2866 -2.4712 -2.9494 -2.8816 -0.1544 -1.3981 -3.9246 -5.2127 0.4473 2.2015 0.8894 3.9919 3.6046 4.3734 2.916 2.8969 2.4255 2.267 -2.0267 2.363 -0.775 0.6775 -1.0661 1.0988 1.5965 -2.3711 -2.2799 1.9428 1.5377 -2.5473 -1.9275 1.9368 0.9737 2.0534 -0.3749 -2.4626 -1.8428 -2.1103 1.5131 1.0586 -1.6604 -2.9079 -2.9331 -0.6396 -2.8195 -1.7271 1.1738 0.9913 0.805 -2.6695 -1.5651 1.4798 2.2953 -1.6362 -0.6545 -2.4093 -1.525 -0.6718 -0.8559 -1.8098 -1.2371 2.6345 0.9321 1.8198 0.8058 0.7474 0.3211 -0.4105 0.7613 1.2372 -0.9907 -0.5997 0.3591 -0.353 -0.0827 0.8417 -1.3863 -0.47 0.4208 1.7231 -2.2115 1.6978 0.0011 1.8497 2.2632 -1.7216 1.4149 0.2149 2.6691 1.5604 -2.4199 0.347 -1.7828 -2.342 -2.4345 -2.9092 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03430FFE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.9243 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.83 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18193831780795468816 10759866 29 17460872045179210212 12422481 6 18268123449860455674 12596599 1 17702091479220384783 128993 33 15885468944349878390 13140716 1 18267579101236332449 14251745 187 18410581656126565654 14251757 17 18267891456806303598 17093844 170 18409166610299936244 17357779 13 18200883872314383958 17492 54 17973750007327693710 19930381 70 12857068902389693988 20691752 17 18114178593271888175 20775438 99 18056730274942554519 20905425 154 18342178907696530791 21141583 151 17693662515291213247 23419403 2 18059572443505791538 3052486 1 18115021897031114986 35225 105 17914037957290154085 5265222 85 17983018045054359412 90525 40 18118118310748263937 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.77 5.94 4.02 1.93 3.39 0.57 0.22 -0.45 -0.73 -0.59 -0.5 -1.8 -0.19 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1015.176 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 28 114 100 17 154 151 55 135 12 153 6 2 42 156 24 41 185 130 93 50 37 54 58 113 23 137 5 87 109 173 60 74 76 167 90 181 45 20 107 64 34 21 177 164 52 3 132 134 4 96 10 57 152 121 97 63 170 149 131 84 82 11 61 62 116 146 127 163 111 110 15 78 141 104 92 44 68 188 40 148 46 94 71 99 85 106 165 115 7 133 33 176 9 14 136 105 65 119 155 161 8 18 48 183 189 27 66 75 101 69 79 26 123 124 112 30 178 32 142 25 129 72 125 47 138 120 139 182 157 162 36 22 95 98 39 147 77 160 91 29 70 73 38 143 35 16 172 171 179 186 13 67 174 145 83 81 122 150 187 140 118 80 168 89 126 19 175 49 158 159 59 53 117 31 108 103 144 102 51 43 166 128 56 169 86 180 184 88 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 0.44 11 -0.14 12 -0.01 13 0.29 14 -0.15 15 -0.15 16 0.12 17 0.29 18 0.43 19 0.57 2 -0.29 20 -0.15 21 -0.15 22 0.08 23 -0.14 24 0.62 25 0.28 28 0.37 29 0.15 3 -0.36 30 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.73 8 -0.49 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 1 9 12 13 18 rings 6 11 14 15 20 21 22 rings 6 8 12 13 16 23 24 rings 25 0 0 0 0 0 0 0 1 18