55006179 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 15 15 16 16 17 17 18 10 12 14 34 14 6 8 11 10 13 7 19 20 9 21 22 10 23 24 14 25 26 27 28 29 13 15 16 17 30 18 31 18 32 33 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 0.6229 -0.2996 -1.1538 -2.5015 0.6377 -2.7592 -3.4571 -1.4309 -2.6215 -0.0722 -3.7187 2.0103 1.8351 -1.303 3.1699 2.8585 4.1673 4.0157 -1.8343 -3.3736 -3.652 -4.4389 -1.5745 -1.4356 -3.1601 -2.4392 -4.5166 -4.0965 -3.5271 3.295 2.7503 5.0729 4.802 0.5491 1.3364 -2.1107 -2.6134 1.2133 1.0397 0.232 -0.9964 2.1268 -1.6847 1.4923 1.9636 0.5943 0.5214 -2.1769 0.1113 -0.0556 -0.455 -0.5384 -0.0981 0.658 -1.702 -0.7398 2.4839 3.0262 -2.5545 -1.0069 1.3111 2.5205 2.6805 0.1728 -0.1261 -0.835 -0.9823 -2.4396 1.4222 1.1118 -0.9316 0.1334 -1.1399 -0.9147 -0.3293 -0.2684 0.7457 -0.1329 0.4467 0.7168 -0.6684 0.2026 1.3441 -1.4512 0.5464 -0.8334 -1.4001 -1.7191 -1.1472 0.0829 -1.2971 0.3632 1.1376 1.5865 0.8137 -0.4188 1.2536 2.4208 -2.5298 1.012 -1.4377 0.7458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034753E300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 28.7375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18408605855080019603 11471102 22 16917348147486483136 12592029 89 17969514701454187257 128993 33 10955661922311250959 14251745 187 18342178821559755870 14251751 93 17676482800783551469 15375358 24 17917704691366957032 16752209 62 18334848433603920195 16945 1 18334573499635833852 18981168 100 10159161405593821992 20645476 183 17385721409168490203 20871999 31 18336276707829978036 20905425 154 18267866081997489855 21634736 98 18041848449009666156 23184049 29 18194115454710960971 232386 152 18334852878773648452 23559900 14 18343303626988260388 23598291 2 17749121005538374284 465052 167 17677919953503783865 568465 68 17489307520502158208 57483677 78 18333730225682792075 59755656 215 18338228255777076253 602551 16 18411133628555028642 8809292 202 18272653419959450568 90525 40 17895753980952983837 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 352.58 7 2.5 1.34 2.31 0.88 -0.05 0.43 0.23 -2.55 -0.23 0.77 0 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 722.923 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 205.4 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 88 11 128 44 36 69 148 56 102 110 26 28 124 116 127 18 112 93 134 158 59 146 97 32 126 150 145 76 107 113 30 61 109 135 54 155 159 101 90 141 125 50 20 100 17 5 153 142 86 10 66 22 136 41 104 162 105 49 137 27 147 99 40 45 157 67 156 151 72 79 163 81 77 140 143 154 170 92 171 71 19 152 166 57 38 118 3 29 78 63 87 111 94 84 37 58 169 6 161 144 47 89 13 2 48 165 51 120 43 68 25 167 35 164 108 95 85 149 82 117 7 62 12 53 8 119 75 52 115 33 122 23 60 133 172 123 114 65 16 83 70 98 132 121 4 106 80 131 138 73 42 14 24 9 55 39 130 34 160 168 129 64 96 46 31 21 74 103 91 139 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.08 10 0.2 11 0.27 12 0.04 13 0.23 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.65 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.81 5 -0.57 6 0.27 8 0.45 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 14 anion 5 1 5 10 12 13 rings 6 12 13 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 1