45487447 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 16 16 9 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 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 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 20 20 20 21 23 23 24 24 25 25 26 27 27 28 29 29 29 30 30 31 31 31 19 22 22 26 30 12 13 10 11 14 17 18 18 20 44 21 24 22 25 13 34 35 12 32 33 36 37 38 39 15 16 17 40 18 41 19 42 43 21 45 46 23 27 47 28 29 26 30 31 28 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 1.2945 0.432 -4.1743 -5.0551 -2.586 1.2654 2.0838 4.1847 -1.139 -3.2401 -2.9908 -4.5122 -4.7481 -1.3015 -1.0807 -0.2403 0.2095 1.0124 0.4833 3.4505 3.7157 0.0797 3.4732 4.4212 -1.856 -1.1732 3.7284 4.2116 4.9393 -3.2627 -1.6253 -2.6106 -2.5914 -2.853 -3.0353 -4.8175 -4.9421 -5.179 -5.2274 -1.895 -0.3676 -0.4332 1.1465 1.8603 4.1001 3.7171 3.1009 3.5517 4.4141 5.9304 5.0273 4.2609 -3.399 -3.5466 -2.6249 -0.9487 -1.6659 -2.0587 -2.5768 -2.8327 2.3299 1.8997 1.2257 3.0356 0.3309 -2.8853 0.8115 3.2537 3.3465 1.0346 1.6749 0.6502 2.4753 0.4685 2.2119 -0.6217 2.6448 1.4013 -2.5392 1.4085 -0.7849 -3.2066 -3.1009 0.2421 -0.88 -1.9695 -3.6271 -3.3623 4.0032 3.474 0.8059 -0.1699 4.317 3.2551 0.9288 0.2929 0.021 3.2756 -0.9502 -0.2399 3.9804 3.4471 2.4895 2.2891 0.2077 -1.7957 -2.2483 -1.7536 -2.8205 -4.6464 -3.6285 -3.8076 -4.0548 -2.4313 2.1461 -0.7551 -0.3491 -1.234 0.0377 1.5552 0.2401 0.2371 1.2745 -0.702 -0.3555 -0.392 -0.719 0.5438 1.4574 0.1353 1.9288 0.6658 2.9102 0.3602 -0.4426 0.924 -1.8068 -0.4891 0.1385 -1.055 -2.5193 -1.8553 0.2561 0.3005 -2.4362 0.3486 -1.3532 -1.7285 -0.2616 -0.7958 0.6129 0.284 -1.3658 1.8028 -0.5867 3.4132 3.6945 -0.0524 -0.0091 1.4127 -2.3194 -3.5901 -2.4003 -0.1154 1.3259 0.1387 -0.0752 1.3578 -2.4567 -2.9482 -3.0116 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B6155700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.8679 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17902792195231553120 11578080 2 16986583419518686698 11621639 254 16964117193546479180 12156800 1 18339903979441810418 12422481 6 17910432607476783635 12788726 201 17755585184832726360 14114207 22 17026003922875121586 14251751 93 18336261340342021211 14251757 17 18200316640098902046 14289585 56 17096358441308224876 15297060 5 17986948553207866138 15484559 13 18122337974356270205 15664445 248 17111850363023504737 15968369 153 18057020601899024103 161222 10 17269425986957375215 17492 54 18265903458068135458 17977149 70 18338796831388562225 19315092 285 13757221853663159764 20775438 99 18200856427510091398 21285901 2 17911527810771851750 21304303 94 18341609248893137397 21857420 4 17689135134709045717 22907989 373 17389692952267977180 238 59 18120392968493871512 26353 1 17691413326738074244 3298306 158 18337111142555539589 3493558 16 18265621982923426007 35225 105 18197528210297613430 38695281 34 18192430766785277001 463206 1 18267586806138596852 6669772 16 18410565211129793496 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 607.62 9.19 5.5 2.25 0.31 2.27 -0.25 -3.87 4.91 -5.04 0.75 1.21 1.02 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1265.984 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.5 Conformer RMSD 7 2010.05.05 1 Diverse Conformer ID List 6 2012.02.08 2 149 22 179 122 119 29 201 196 139 11 68 199 191 65 32 20 73 36 40 25 111 211 90 19 217 171 176 172 89 110 117 84 77 51 30 24 115 34 100 126 6 75 17 144 118 78 43 10 98 202 26 105 52 58 207 168 107 72 208 64 137 152 161 187 148 121 56 13 154 150 47 42 163 101 129 103 165 134 102 145 76 130 184 188 170 177 174 27 125 175 94 57 131 141 205 189 169 12 60 128 106 85 53 87 216 160 186 113 198 206 104 86 38 197 63 124 46 155 44 69 185 81 39 142 212 55 164 159 190 21 214 109 162 166 181 1 127 108 146 200 135 204 167 132 80 35 203 158 71 45 5 193 195 37 49 209 82 93 143 218 215 183 133 140 173 136 147 16 41 210 138 151 31 88 54 213 79 116 67 83 18 120 219 112 59 192 114 97 99 156 23 66 96 153 61 182 33 178 9 157 14 95 50 180 15 92 7 48 123 74 8 3 28 194 4 91 62 70 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.29 10 0.37 11 0.37 12 0.28 13 0.28 14 0.1 15 -0.15 16 -0.15 17 0.17 18 0.41 19 0.37 2 -0.08 20 0.51 21 0.17 22 0.43 23 -0.15 24 0.17 25 0.05 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.34 30 0.52 31 0.18 4 -0.56 40 0.15 41 0.15 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.62 7 -0.87 8 -0.62 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 1 9 acceptor 5 2 9 22 25 26 rings 6 4 5 10 11 12 13 rings 6 6 14 15 16 17 18 rings 6 8 21 23 24 27 28 rings 31 0 0 0 0 0 0 0 1 2