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-5.6914 -2.4142 -4.926 2.1991 0.7038 -0.0603 2.81 2.8256 4.1863 3.2241 1.9738 2.9809 4.7265 3.778 2.5137 3.5347 3.8901 3.9332 -4.6548 -6.6418 -5.1188 -6.4421 -6.2792 -2.6561 -4.1505 -4.5426 -3.8438 -5.9748 -6.6238 -4.5844 -5.5726 -4.0581 -2.251 0.2644 3.7363 4.864 3.0886 0.8993 2.6615 5.7982 4.0805 1.8631 3.6514 4.3106 4.3616 -1.6871 -0.2077 -0.0121 -0.3352 0.098 -0.4738 -0.6613 0.1551 1.6203 1.4161 2.2244 -0.9431 -0.7297 -1.8231 -0.0547 -0.0849 0.2628 1.3017 -1.2438 1.5186 -1.0416 2.2844 -2.4974 2.7183 -2.0933 3.484 -3.5491 3.701 -3.347 -1.6336 -0.2845 0.1082 1.713 2.1781 1.8352 1.4902 3.2587 2.2559 -0.0177 -1.449 -2.7446 -2.1062 -1.3092 0.2198 0.5991 -0.6114 0.7707 -0.0938 2.1549 -2.6834 2.8868 -1.9387 4.249 -4.5266 4.6347 -4.1666 -1.1267 2.1544 -0.1853 0.431 1.8334 -0.0434 -0.5292 -1.5668 -1.1666 0.1737 -0.8727 0.7322 -0.385 1.6989 0.8433 0.9987 2.154 0.319 0.0174 0.3849 -1.304 -0.2105 0.6087 -0.0787 -2.0341 -0.6742 -0.1213 -0.6083 -1.4428 -0.9907 -1.7358 -2.5255 -0.2866 -1.9764 0.2692 1.1512 -0.5302 -1.8011 1.2452 0.454 1.2164 2.5362 2.1211 2.3443 3.1265 2.0498 0.7862 -1.8153 -0.2856 1.6305 -0.029 -3.0657 -1.088 0.3374 -0.9699 -2.0121 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440064B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.1628 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.867 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18044658848107173948 10721379 63 18342186553070458092 11069576 57 17704073954430260846 11513181 2 18413100667526095645 12633046 712 17825982254246017746 12730499 353 18263935491247282490 12788726 201 17396150041120106674 13009979 54 17559129678841930154 13761468 95 16166144447380547140 14863182 85 17561078112568609370 15131766 46 18056496156280524161 15163728 17 17970642998227282676 15357212 105 18189640318413104005 15664445 248 18265609888743562018 15799311 1 16630535063519383815 16989378 47 17559416690210795038 17349148 13 16630525094731503671 17818456 19 17487348040257439113 17844677 252 18408605842790865723 1813 80 18128543656907539078 21304303 282 17194855180480959412 21860390 5 18334012813394117196 23522609 53 17774178885180501737 23559900 14 18410290268407819763 244849 19 17968396605154755650 25147074 1 17488485021322050842 3004659 81 17917143901444703006 312425 83 18410568483725814645 340366 18 18272360928412770807 34797466 226 18334853940189655183 376196 1 18044651147283676344 4017518 198 17987808548918375580 460360 51 17917437475760687065 46194498 28 18409449189204295284 5081480 168 18193584210211796588 5104073 3 17313373540156512737 513532 50 18040435499390158606 5281201 14 18410576167306151925 57724786 102 18341901766600284449 59755656 215 18408885161689297580 633830 44 18261943082015681631 90127 26 18260550013710168611 9658208 31 17023193708212957459 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 565.14 13.51 4.12 1.73 17.82 0.87 -0.33 0.82 3.64 -7.15 1.45 0.22 -0.66 2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1206.697 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 310.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 4 24 130 153 141 162 118 116 151 139 6 144 35 30 62 54 20 101 150 122 131 7 98 3 127 60 32 10 37 140 106 99 85 57 77 111 120 64 9 26 49 17 44 34 102 50 39 12 145 43 96 128 29 109 149 41 33 55 13 161 112 67 92 105 72 143 8 83 2 69 94 56 108 152 126 137 129 81 68 48 155 136 157 58 65 164 135 97 154 66 51 165 19 123 61 132 103 167 148 146 166 87 160 59 91 88 73 90 70 11 23 71 134 76 113 159 16 28 5 133 25 115 21 104 125 84 95 53 82 121 107 45 47 31 40 79 80 78 100 124 168 42 117 74 138 110 52 46 36 142 63 18 163 114 93 27 147 14 75 15 38 156 89 158 86 22 119 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.57 10 0.3 13 0.64 15 0.75 16 0.11 17 0.18 18 -0.14 19 -0.14 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 4 0.82 44 0.45 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.19 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.71 7 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 5 acceptor 1 5 donor 1 6 acceptor 5 4 5 6 16 17 rings 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 7 8 9 10 11 rings 29 1 0 1 0 0 0 0 1 1