70627592 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 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 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 21 30 66 30 5 6 31 32 7 33 34 8 35 36 9 37 38 10 39 40 11 41 42 12 43 44 14 45 46 13 47 48 15 49 50 16 51 52 18 53 54 17 19 20 21 55 56 57 22 58 23 59 24 23 60 61 25 26 27 62 28 63 29 64 29 65 30 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 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 5.0085 1.4332 3.2766 -3.3116 -2.1432 -4.5757 -0.8682 -5.7591 0.2913 -7.0006 1.5752 -8.1258 -9.3544 2.7593 -10.5191 3.1797 3.9126 -11.7333 2.8235 4.2891 4.2976 3.2002 3.933 3.8653 2.65 4.6773 2.2467 4.2741 3.0589 2.6389 -3.0435 -3.5101 -1.9631 -2.4037 -4.8632 -4.3547 -1.0515 -0.5974 -6.0124 -5.4521 0.4462 0.0296 -7.3438 -6.7396 1.3918 1.8184 -7.7739 -8.4031 -9.6908 -9.0723 3.6072 2.4883 -10.8184 -10.1849 -11.4798 -12.1186 -12.5323 2.2505 4.8651 2.9224 4.2271 1.9929 5.6299 1.292 4.9216 1.1595 -0.8672 4.9258 5.8259 -0.9063 -1.7824 -1.2019 -1.4627 -0.302 -2.3618 -0.547 -2.0171 0.4272 0.2072 -2.9111 1.1409 -2.779 -1.6763 0.9442 -3.7828 -1.5775 -0.6137 -3.684 -2.5815 0.8026 1.0829 1.8454 2.4061 3.1687 3.449 4.8285 0.1509 -1.0764 -1.6276 -2.8392 -2.2508 -1.0775 -1.5944 -0.4112 -0.4541 0.7463 -2.2367 -3.4125 -1.5794 -0.4291 -2.1411 -0.9611 1.4595 0.2953 -0.8325 0.3503 -2.7201 -3.9559 0.986 2.1819 1.1299 -0.0768 1.6355 -4.6472 -0.7278 -4.4654 -2.5051 0.2901 1.6469 2.5793 3.9669 5.86 1.4526 -0.89 0.0889 1.1664 0.7087 0.3561 1.491 0.7235 1.0566 -0.137 1.8176 0.224 -0.6615 1.4325 -0.3252 -0.0096 -0.4485 -1.2193 -0.9103 -1.7879 0.4703 -2.2498 -2.6885 0.2796 -0.345 0.7254 -0.5239 0.5466 -0.0781 -0.2651 1.0515 2.2313 -0.3621 0.8436 0.4993 -0.7114 2.5643 1.3354 1.78 0.6198 -0.0209 1.2299 -0.0007 -1.1957 2.8925 1.6686 0.1083 1.2767 -0.5633 -1.7121 2.0985 1.6377 0.7183 -0.4083 -2.2678 -1.1347 -0.9338 -0.5854 -2.1458 -2.9511 -3.7312 -0.6918 1.2094 -1.0126 0.8999 -1.0113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435B10800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.5599 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18267588085923073483 11135609 127 18271516589387019067 11386260 185 18342183228428310399 11966995 178 18260268526323316265 13944108 23 18261118525504534844 14117953 113 18342463638664737462 14400156 350 18339923822681594692 14537116 161 18336831901336278599 14747282 540 18114747156743551916 15320295 44 18055911241537205775 16087824 20 18334856152320086512 16988056 13 18339378417579276844 20587220 17 18131345332425113357 20715895 44 18337389452172982730 21057499 3 17403490397705035148 21133410 127 17757846893051795493 21133410 38 18058474082380970009 21362267 313 7925637752892979383 21857420 4 18264225659696606716 21860390 5 18340782515413709358 22899556 56 17689971473018132394 27425 322 18409447016431943343 3044373 193 18343024385241634743 376196 1 18048600614651721234 394071 54 18411145752936599139 4066623 53 18265630797134710070 5109719 28 18189345717999753075 5951187 136 18335985354492238602 59521099 67 18339074887481297154 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.78 25.92 6.6 1.76 129.94 9.91 0.65 8.13 8.75 -15.24 1.74 -1.82 -1.94 2.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1223.399 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.6 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 216 85 215 26 67 240 212 177 90 155 102 45 160 135 66 98 18 187 34 11 57 225 54 241 226 123 96 196 32 232 10 238 222 150 76 121 172 48 94 152 130 127 175 157 9 38 108 23 220 206 224 203 207 178 112 37 144 211 171 114 41 170 169 228 5 190 185 166 168 145 154 104 27 192 236 35 119 136 239 36 122 126 28 173 120 16 95 210 143 179 124 56 200 111 159 138 151 105 234 128 106 165 174 233 24 14 133 115 209 68 42 63 184 117 147 158 101 43 219 140 82 162 141 86 199 100 109 201 197 40 51 214 97 125 208 188 183 161 47 156 231 71 129 59 50 29 149 4 194 191 70 61 6 64 181 62 107 12 22 30 99 81 229 103 227 2 55 223 7 25 204 131 202 19 46 198 221 44 53 83 235 75 8 21 52 186 189 3 148 176 195 132 58 218 142 31 74 193 113 80 92 78 69 153 213 93 182 88 110 15 164 139 89 65 205 237 84 73 180 137 77 20 13 217 39 79 72 116 118 230 146 60 167 87 33 91 163 134 49 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 14 0.14 16 -0.14 17 0.09 19 -0.15 2 -0.65 20 -0.15 21 0.4 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.63 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.5 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 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 30 anion 6 16 17 19 20 22 23 rings 6 24 25 26 27 28 29 rings 30 0 0 0 0 0 0 0 1 1