57059671 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 17 17 9 9 9 8 8 8 8 7 7 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 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 12 12 12 13 14 14 14 15 15 15 16 17 17 19 20 22 23 24 24 24 25 25 25 26 16 22 20 26 26 19 21 18 26 14 38 21 11 18 25 13 13 17 20 16 15 21 27 24 28 29 18 19 30 22 23 23 31 32 33 34 35 36 37 39 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 14 8 15 21 27 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 -1.4318 4.0359 -0.9777 -5.8796 -3.9785 3.2678 -4.4306 5.2704 3.1809 -3.4777 -2.3415 -0.1776 -1.5196 4.8254 4.4401 -2.1262 0.9013 -3.4012 2.2064 0.0487 3.6741 2.4328 1.3539 3.289 -4.6226 -4.562 5.6511 5.3094 4.171 0.7404 1.5135 3.5265 3.0881 2.3694 -5.0463 -4.2892 -5.365 6.0889 -4.1565 1.4947 -2.7587 -3.3181 2.1166 3.0819 -0.1657 1.0899 2.4541 0.8773 -0.8918 -1.6097 -1.3271 -0.8755 1.5656 2.3711 0.3019 -0.5394 0.262 -0.9739 -2.5496 0.7376 -2.1964 -2.9843 3.3437 -1.3815 1.8753 0.8804 2.9515 1.6949 0.4116 -3.9391 4.0607 3.9098 2.8179 -2.2211 -1.7074 -0.588 2.8732 1.3855 -1.1099 -0.651 -0.9164 -1.1481 -0.7207 0.693 0.2745 -0.7561 -1.3975 1.1052 1.1042 0.1094 0.3494 0.2568 1.499 -0.1276 0.511 0.3817 0.2796 -0.5233 -0.2853 -0.353 -0.7543 1.2672 1.8372 -0.9248 0.4795 1.8314 2.3187 1.0146 -1.2485 0.4753 2.1826 0.9928 1.2807 2.8261 1.9462 -0.4398 -1.816 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0366A95700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.2539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18128270058573256282 10319926 262 17967808341159944434 10498660 4 18272369801783373544 12403259 118 17968656137212213036 12403259 415 18336558148035720830 12422481 6 18040710377218448892 12507560 40 18333740112639907315 12769317 202 18273209807493007408 13540713 4 18261689077639513163 13965767 371 18189597458970555120 14251764 38 18267021648482606881 14341114 328 17022900198574742256 14468879 13 18334858333271299561 14848178 96 18413107234272705584 20645477 56 18199197363321858090 21388113 180 18268985548064883304 23227448 37 18056479688810524396 23557571 272 17968673669395250899 23559900 14 18191870011354668995 3298306 158 18341889727369298824 350125 39 18338244778141548390 4371632 12 17271981441112602553 469060 322 17762070130072981538 495365 180 18271232820813453794 5104073 3 18260836960100805195 5252454 2 18200879603338080610 5265222 85 18047770475384358412 7808743 9 18048886487806928148 9862522 239 18335694009189590373 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.55 11.49 4.18 1.32 3.77 0.08 -0.23 9.35 -0.32 -2.54 0.6 0.57 0.35 3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1011.333 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.9 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 104 146 89 96 126 53 100 76 124 170 131 164 57 117 173 139 148 67 116 115 166 91 163 78 159 129 168 45 118 132 84 152 20 142 156 73 114 175 80 92 58 136 71 81 153 59 169 127 123 83 63 29 75 24 138 82 172 61 56 137 72 120 74 151 103 160 95 141 3 145 101 19 70 27 55 60 157 154 9 49 48 161 108 128 16 167 32 87 144 68 176 79 42 105 155 26 8 162 31 86 140 98 21 38 147 44 130 125 23 94 119 43 143 10 34 65 149 4 111 85 13 99 112 107 47 88 165 11 69 51 77 158 37 97 28 133 171 106 113 150 174 121 135 30 90 54 93 36 134 33 6 52 39 122 109 46 50 66 102 12 17 41 110 35 7 14 22 62 15 5 40 25 64 2 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.12 10 0.31 11 -0.71 12 0.05 13 0.23 14 0.34 16 0.12 17 -0.15 18 -0.09 19 0.08 2 -0.18 20 0.19 21 0.66 22 0.18 23 -0.15 25 0.26 26 0.96 3 -0.19 30 0.15 31 0.15 38 0.4 4 -0.34 5 -0.34 6 -0.23 7 -0.34 8 -0.68 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 8 1 11 acceptor 1 24 hydrophobe 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 5 10 11 13 16 18 rings 6 12 17 19 20 22 23 rings 26 1 0 1 0 0 0 0 1 1