133236 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 7 37 10 43 15 54 25 59 25 7 8 26 27 10 28 9 29 30 11 31 32 12 33 13 34 35 14 36 38 39 40 15 41 16 42 17 44 45 20 46 19 22 49 50 23 47 48 21 51 24 52 53 24 55 25 56 57 58 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 10 36 14 15 41 3 1 17 16 46 20 21 51 3 1 22 18 55 24 21 58 3 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 0.2145 -0.0836 -3.0026 -3.9075 -2.3149 1.6891 0.6665 2.8616 3.8569 -0.5338 5.0487 -1.3478 6.0287 -1.5527 -2.3653 -1.5614 -0.4131 0.4576 -0.4575 -0.5033 0.6646 0.6992 -1.8527 0.3981 -2.6893 2.0654 1.2066 1.1883 2.4944 3.3714 4.2137 3.3544 -1.2163 4.6973 5.5688 -1.7965 -0.401 6.8723 5.5471 6.4237 -1.1076 -3.1702 0.3724 -1.1688 -2.2357 0.5382 -0.5369 0.0172 0.0321 1.4256 -1.4529 1.5743 0.8748 -3.5487 1.1658 -1.7977 -2.3459 -0.0732 -4.4563 -0.5905 3.0467 1.4488 -2.2172 -3.3261 1.0316 0.7574 0.0445 0.2994 1.7217 -0.6539 1.6961 -0.4276 2.7366 2.7121 3.0916 2.1626 -3.1266 -3.2127 1.0586 0.153 -1.7156 -2.6439 -1.2574 -2.7895 2.058 0.9328 0.8537 -0.9859 0.1377 1.3354 0.1783 1.4387 -1.6919 -0.5159 0.7344 -0.7489 -1.1201 -0.5916 0.5932 3.7001 3.4474 3.0274 4.1115 3.098 2.4148 -4.2672 -2.6963 -3.7281 -3.5773 0.8038 0.5296 0.1517 1.5075 -1.048 -1.5783 -3.1806 -1.9195 -2.2919 2.457 2.8294 -0.9924 0.8049 1.9973 1.441 2.5548 1.4946 0.3608 2.5504 0.4457 1.2808 -0.6945 0.4569 -0.8109 -2.0645 -2.3532 -1.2634 -0.0394 -3.1098 -3.3776 -1.7148 -0.2781 -2.9394 0.9643 1.5208 0.4618 3.5156 1.4202 2.4612 0.4105 -0.6061 3.3618 0.4146 1.4007 1.0428 3.1928 -0.6125 -1.6638 -0.6751 0.6939 -0.6888 3.688 -1.9695 -2.931 -1.8903 0.2554 0.8039 -2.0759 -1.0138 -3.574 -2.8926 -4.4537 -1.7947 -0.9967 -0.5237 -1.0954 -3.6613 1.6145 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002087400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.0413 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.955 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17985546641623030745 11112662 9 17751345201686879997 12156800 1 17982490149557813125 15003188 3 16604000690697256951 20600515 1 17983039986934238998 23419403 2 17702127792968543334 35225 105 17975934835563526863 5283178 26 17844529014204688635 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 6.31 4.73 3.97 11.92 2.82 1.48 0.04 -0.42 -5.04 -1 -0.84 -1.42 2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 922.061 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 54 199 176 213 27 19 165 87 183 188 177 32 14 76 158 129 63 11 195 22 221 154 163 128 2 80 122 65 126 136 50 13 138 73 79 171 194 206 145 112 210 173 153 220 52 180 82 139 207 107 216 118 109 15 57 181 49 21 179 159 88 189 161 116 214 37 18 175 26 102 89 64 53 134 8 42 193 212 99 156 151 186 62 204 215 38 208 140 68 35 222 103 31 106 23 133 217 146 67 47 120 178 209 115 29 3 223 121 131 30 132 93 72 83 125 182 167 119 6 157 135 168 101 58 43 24 190 66 36 117 184 51 44 211 60 10 71 94 196 111 155 4 77 219 187 205 202 33 191 104 198 59 201 56 12 78 61 100 123 105 69 85 75 141 95 90 142 25 192 108 81 86 41 174 98 48 137 150 40 74 20 130 84 169 92 148 113 45 110 172 160 185 200 16 147 152 162 149 70 28 218 114 164 97 124 91 39 5 197 143 127 96 9 144 7 166 46 170 203 34 17 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 10 0.42 12 -0.29 14 -0.29 15 0.42 16 0.14 17 -0.29 18 0.14 2 -0.68 20 -0.29 21 0.28 22 -0.29 23 0.06 24 -0.29 25 0.66 3 -0.68 36 0.15 37 0.4 4 -0.65 41 0.15 43 0.4 46 0.15 5 -0.57 51 0.15 54 0.4 55 0.15 58 0.15 59 0.5 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 18 19 22 23 hydrophobe 4 6 8 9 11 hydrophobe 25 0 0 0 3 0 3 0 1 1