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60 61 62 6.8795 3.7205 -4.0603 -7.2773 1.6314 -5.2758 3.22 -0.571 -1.0277 0.5335 -1.7903 0.1323 1.2158 -0.0847 -2.9552 -0.0766 0.3463 2.9261 -4.1416 0.3629 0.7858 -6.4697 -5.4511 0.7941 -7.0345 -6.0637 4.094 4.2788 4.7704 5.14 5.6316 5.8164 -1.5427 -1.7518 0.1247 0.8904 -1.5172 -2.1194 0.588 -0.2523 2.0632 0.8365 -3.2918 -2.6798 -0.4503 0.3556 0.3578 1.1236 -7.1967 -6.252 -4.5168 -6.1314 2.7482 1.1346 -6.3515 -7.9863 -6.3027 -5.3705 3.7569 4.6478 5.2741 6.1475 3.5417 -2.5024 -0.3854 1.9249 -2.6034 0.2717 -1.0094 -1.4354 -2.5783 -2.0402 -1.0547 -3.2578 -3.7164 -0.1459 -0.536 -0.0658 0.9388 -2.0618 -0.214 1.0991 2.1037 0.6137 0.3679 2.1838 1.9502 1.7131 0.0786 1.0559 0.1725 2.127 1.2436 2.2207 -3.3545 -2.2377 -2.8671 -1.3002 -0.3154 -1.9393 -2.6052 -4.126 -4.1299 -4.5115 -1.2909 0.3775 -0.8452 0.9041 1.1672 2.9476 -0.1869 0.6397 0.2255 -0.4448 -0.9825 3.0915 2.7754 2.1495 1.7365 2.5372 0.9949 -0.5358 2.8813 1.3081 0.0098 -0.677 2.3289 -0.6332 0.3096 0.463 1.0222 0.1938 -0.7702 1.1158 1.0656 -1.5121 -0.5431 -0.5028 0.2368 -1.8953 0.2608 0.1579 1.11 -2.5244 -0.3682 1.236 -0.9901 -1.7608 0.7759 -1.3594 0.7799 1.758 -0.4362 1.5199 -0.6745 0.3035 -0.1863 -1.5175 1.7114 1.8327 1.8298 1.6297 -2.26 -2.0604 -1.0986 0.1097 -0.4785 -0.299 -2.5453 1.346 -3.6084 0.2262 1.0555 2.3079 -1.5349 -1.2709 1.9198 -2.2503 1.0102 1.2779 -2.4272 -1.1525 2.7095 -1.2459 2.291 -1.6292 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB60AA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.3447 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18261663780091755026 10165383 225 18412831300721210632 10906281 52 18113345227328681382 11297750 10 17682112180402175862 12035758 1 17385441025182025045 12422481 6 17967247615630128524 12717326 135 15865454066723944053 14020679 6 17168145701430237785 14040221 8 14332303848993175497 14170010 4 18260554386108143089 14251764 30 10737282455036692225 14790565 3 18119532282854642740 14840074 17 18042122227731991084 15420108 30 18411693326807438935 15840311 113 18411422774322367597 1601671 61 18261112988921846574 18365409 1 18128531772701857423 21033648 29 17967818219895857307 21304253 335 18410017632500139151 21344244 181 10663812001400094741 21585483 110 18411416228312628169 22121540 332 18189882145902796013 24771293 8 18188489185008388364 3411729 13 18335137570485860603 350125 39 18336263454183641490 4093350 32 17988646238173969453 4169191 19 18409166619454652521 445580 13 18341613672751754113 56638632 10 18267856353939022293 57527293 21 17968643995677550722 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 627.86 16.73 3.89 1.83 13.69 2 -0.3 -18.69 4.04 -3.57 -0.89 0.64 -0.36 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1322.666 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 351 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 168 18 64 102 28 107 12 138 114 34 176 134 172 62 150 157 100 106 55 43 25 164 159 148 21 127 156 69 125 137 61 146 111 15 71 120 178 17 23 166 141 144 128 89 90 26 58 149 42 152 86 67 108 163 167 63 50 37 130 170 131 101 73 32 87 81 30 85 174 145 112 65 129 116 179 44 75 46 77 165 158 173 82 22 115 119 121 49 35 7 140 51 153 78 136 13 80 96 123 117 39 5 88 56 143 20 103 92 52 151 180 104 14 91 113 142 160 171 118 161 66 31 147 105 124 162 99 135 94 24 74 45 122 70 95 154 177 93 110 83 59 38 155 48 169 57 126 109 60 16 98 139 132 72 68 40 79 10 47 53 175 76 33 133 41 84 3 97 19 6 54 2 8 27 36 29 4 11 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.18 10 0.3 13 0.3 14 -0.14 15 0.06 16 -0.15 17 -0.15 18 0.69 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 0.3 23 0.3 24 -0.15 25 0.28 26 0.28 27 0.12 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.18 4 -0.56 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.66 53 0.37 54 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 7 -0.55 8 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 6 14 16 17 20 21 24 rings 6 27 28 29 30 31 32 rings 6 4 6 22 23 25 26 rings 6 5 8 9 10 12 13 rings 32 1 0 1 0 0 0 0 1 2