70626316 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 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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 21 21 22 23 23 23 15 20 20 24 54 24 6 7 25 26 8 27 28 9 29 30 11 31 32 14 17 12 13 33 34 18 35 36 15 37 38 16 39 40 19 20 41 42 23 43 44 21 45 46 47 48 22 49 22 24 50 51 52 53 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 0.1551 0.0451 -6.4302 -5.9502 0.0335 1.0614 -1.0114 2.1173 -2.043 3.9089 3.1634 2.4984 5.0084 -1.7638 1.4397 6.4208 -3.3021 4.2334 -2.7438 -0.4321 -4.2822 -4.0031 7.4717 -5.5954 0.5508 -0.4705 0.5536 1.5504 -0.5296 -1.4982 1.6328 2.6112 4.0011 4.0668 3.6392 2.6794 2.3421 2.3822 4.908 4.8576 1.5519 1.5326 6.5209 6.5999 -3.5157 4.7597 3.7953 4.9701 -2.541 -4.7366 7.416 7.3377 8.4744 -7.3127 2.1319 1.587 0.4382 -1.6879 -1.6461 -2.6214 -1.2377 -2.9962 -0.3149 2.1973 -3.9444 1.6359 1.1459 1.0356 2.7093 1.7129 -0.8241 -4.2928 1.8769 1.6045 0.0172 1.3677 0.6184 -0.5132 -0.7652 -2.1155 -3.5269 -2.1637 -0.796 -2.1452 -3.4685 -2.0868 2.6456 3.0047 -3.4817 -4.8657 0.8137 1.1987 0.6815 0.349 3.503 3.1831 2.2102 2.4693 -1.8782 -3.3945 -4.7848 -4.9728 2.9321 2.058 0.118 -0.1349 1.0441 0.0703 0.3764 -1.8576 1.0613 0.4164 -0.1293 -0.7054 -1.1773 0.3357 -0.6147 0.2315 -0.2496 0.4039 0.4066 -0.4054 0.1886 0.2584 -0.297 0.7727 0.1214 -0.7336 0.2296 0.4388 0.3686 0.56 0.264 0.7256 -1.0588 -1.5741 -2.0564 -1.5598 1.1989 0.7 -0.7656 0.9573 -1.1221 -0.5941 -0.3045 1.4032 1.3956 -0.3325 0.9353 -0.796 -0.7133 1.031 -0.4587 1.1112 1.6469 0.3336 0.2863 0.8457 1.3406 -0.4143 0.2624 1.281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435AC0C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5878 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11036077 3 18412263977826508724 11578080 2 17096906002836825639 12592029 89 18340493351960034353 13140716 1 18051977223271031805 14022349 108 18341897359673448015 14028597 1 17703525349435161921 14114211 68 18189641422540816334 14617045 38 18410858785276971668 14866123 147 18198057186727816134 15927050 60 18269836570254491286 16719943 64 18337665434756972282 16760501 71 18411417289676075834 17859628 97 18339357578308278972 20721686 56 18408606938029242666 21360443 120 18335706057696533478 21403212 168 18202846565152709365 23559900 14 18121492458731518939 3411729 13 18343027674453210719 5104073 3 18269576987532385291 5265222 85 18193563483491235124 5385378 56 18412829079806647322 57091435 65 18339074883682454982 59755656 215 18410574011406824757 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 14.87 4.57 0.97 5.7 5.15 0.23 -1.87 -5.28 7.39 -0.38 -0.32 0.01 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 936.767 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 49 117 100 153 129 167 36 78 156 118 168 9 120 32 135 54 160 91 29 50 40 166 43 103 96 139 74 122 27 41 123 84 131 95 16 20 5 67 23 83 114 162 19 155 159 138 11 77 72 6 31 140 133 137 150 126 47 88 94 48 90 102 2 99 104 71 24 63 147 14 86 128 165 143 145 127 17 130 55 144 121 151 65 110 109 76 149 119 33 157 25 112 111 169 82 158 89 18 115 56 66 113 57 125 59 142 146 7 141 51 69 85 44 108 61 87 75 37 164 60 136 154 52 12 116 93 132 34 53 38 46 68 73 152 124 107 148 161 79 80 35 134 105 26 42 28 62 22 45 163 97 10 21 98 3 64 101 106 39 92 4 8 13 30 58 81 70 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 14 0.09 15 0.28 17 -0.15 19 -0.15 2 -0.57 20 0.63 21 0.09 22 -0.15 24 0.63 3 -0.65 4 -0.57 45 0.15 49 0.15 50 0.15 54 0.5 7 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 18 hydrophobe 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 10 12 13 16 hydrophobe 5 5 6 7 8 11 hydrophobe 6 9 14 17 19 21 22 rings 24 0 0 0 0 0 0 0 1 1