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58 59 60 61 62 -4.9995 4.5123 4.2454 3.9172 3.892 3.1553 -5.3075 3.9147 3.7944 1.7827 3.9356 4.8656 1.1801 0.9513 -0.9916 4.659 5.1993 -0.1914 -0.4202 5.0587 4.4631 4.1689 4.8065 -2.4214 -3.0257 -4.4345 -6.6011 -6.5667 -7.8014 -7.7782 -8.9859 -8.9768 3.5329 4.9556 4.2553 3.0537 4.537 2.9247 5.4364 5.5579 1.7716 1.3534 3.7112 5.4395 5.9545 5.6844 -0.5909 -1.0285 5.8819 5.3626 3.6297 5.123 3.1943 4.7864 5.7552 4.9923 -3.0234 -2.424 -7.8162 -7.7824 -9.9261 -9.9079 -1.7744 0.6899 -0.2043 -2.1327 -2.844 2.1764 0.7059 2.8091 2.1608 1.9392 1.9654 1.0778 0.8526 2.7794 1.4622 -0.0877 -1.2448 0.6167 2.5436 -1.5006 -2.5783 -3.4644 -3.4601 1.216 0.0322 -0.1989 -1.2356 0.1245 -1.9641 0.7761 -1.2952 0.057 3.8148 2.9461 3.1408 2.0239 2.4802 1.8256 1.237 1.1125 0.1719 3.6398 -0.1022 0.3648 -1.2099 -1.0898 -0.2239 3.2142 -1.4733 -2.0623 -2.5315 -3.3984 -3.9615 -4.0061 -2.9172 -4.4884 2.0606 -0.8228 -3.02 1.8322 -1.8406 0.5604 -0.4914 1.6365 -1.942 1.8526 -0.8864 -0.4536 0.1459 0.6378 -1.7811 -0.3542 1.9122 -1.8855 -1.023 0.4166 -0.1566 2.8271 -2.1613 -0.9254 0.514 2.4332 -2.167 1.4029 0.0209 -0.0546 -0.3182 -0.1879 -0.1485 0.1739 -0.1637 0.4923 0.1552 0.4793 0.8451 0.318 -1.9573 -2.5787 2.6707 2.3097 -2.8079 -1.0377 -1.6276 0.9445 3.3774 3.4477 -1.37 -3.1311 -1.4846 1.1164 1.7129 3.3228 -2.8759 -2.4708 1.3508 2.1278 0.0331 -0.3071 0.2747 -0.6146 -0.4157 0.7468 0.1495 0.7246 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EB0E2D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.4261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11181472 205 18040437681693410197 11227150 75 16517916331014639338 11408170 132 8141820382834269595 11719270 70 17489317395159376485 12047536 79 16917064412972009817 12147406 95 16515675629290178380 12522641 33 18115600382810187676 12661589 4 18410013225916447302 13533116 47 18333448746590566185 13782708 43 18186798068085477869 14347332 77 18114461163360264933 15119646 104 18260542342814123681 15183329 4 18411989079040983017 15336146 87 14189309144416961619 15399244 5 16343432714095359153 16096371 109 14836129818918828071 17134984 74 17895202124773675758 17324776 126 16592788610015778874 19301679 30 18341045233635463201 20578428 11 17822301223145712980 21049683 118 13326560865777094044 21130935 74 17917156087163473807 21304303 94 18040729065063953530 21421861 104 18272076219984912948 21792934 111 17417813912095971217 23523788 1 18122601905220284986 3004659 81 18408892849411413797 3886686 26 17480581546947434712 4066623 53 13334729099374518062 4073 2 18194407925294469095 4112364 45 11527936842933187322 5104073 3 17632587020060132425 513532 50 18341613746172341250 59521099 67 8502388736899117786 59682541 52 14707207690900039770 9831232 110 18114455665854691119 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 628.96 24.21 3.86 2.15 60.14 1.79 0.51 12.8 2.65 -7.25 0.3 -6.52 0.68 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1307.654 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 357.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 109 40 73 121 31 86 135 72 84 2 70 22 144 27 128 108 92 133 117 127 19 119 50 43 98 80 103 102 77 81 55 118 126 7 39 28 90 136 65 151 130 137 60 150 48 29 131 66 148 56 138 21 47 106 57 30 11 58 100 23 157 83 149 115 53 33 4 38 145 76 74 12 85 8 111 52 64 122 16 104 141 71 25 110 97 63 41 146 114 67 15 155 94 107 36 32 10 54 13 24 89 5 61 140 88 82 44 113 62 37 147 9 152 93 26 105 99 42 20 78 75 34 125 59 142 143 45 46 132 17 116 134 120 95 51 154 123 18 153 3 87 79 124 96 112 68 139 156 101 14 49 129 69 6 91 35 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.08 10 0.1 11 0.28 12 0.28 13 -0.15 14 -0.15 15 0.03 16 0.28 17 0.28 18 -0.15 19 -0.15 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 -0.18 25 -0.11 26 0.33 27 0.04 28 0.23 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 -0.15 4 -0.56 41 0.15 42 0.15 47 0.15 48 0.15 5 -0.56 57 0.15 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 7 -0.57 8 0.37 9 0.37 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 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 5 1 7 26 27 28 rings 6 10 13 14 15 18 19 rings 6 27 28 29 30 31 32 rings 32 0 0 0 1 1 0 0 1 1