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58 59 60 61 62 63 6.6176 0.5844 0.7374 -1.1411 2.6461 -2.7862 -3.5742 -1.3976 -4.4427 -4.5684 -3.7751 -0.7432 -3.8885 -0.5935 -3.5329 -1.5149 -2.8962 -5.0975 -2.4423 1.2525 -1.3636 3.6521 -0.743 0.0602 -1.5247 4.9547 3.346 5.9513 4.3426 5.6452 6.2353 -3.1557 -4.5739 -5.6322 -4.1476 -3.3337 -4.4052 -4.0068 -4.6079 -1.0408 -3.4715 -4.5604 -5.1445 -6.1301 -2.2669 -1.5718 2.9903 -0.8611 -1.3632 0.3011 0.656 0.1299 0.5024 -0.9682 -2.5548 -1.1204 5.2059 2.3574 6.9642 4.0383 5.8944 5.4993 7.1307 1.7237 -3.1428 -0.9305 0.1882 -2.0336 -2.0736 -0.9473 -2.0545 1.3497 2.4815 0.2 -3.1502 3.7816 -0.9712 -3.1891 -4.2535 -4.2801 1.5955 3.5825 -2.0335 3.6906 -1.0822 0.6605 3.4771 4.0672 -1.5 0.2785 -0.5572 1.2214 0.8036 3.0979 -0.6523 -1.3247 2.6766 2.173 0.087 4.193 4.5455 -3.2333 -5.1203 -5.1548 2.3692 0.7088 1.9306 3.3149 0.8446 -2.9403 -0.1194 1.5117 0.9891 4.3754 3.2524 2.6393 3.3636 4.0525 5.0702 -2.5574 0.649 -0.8885 2.2618 3.3937 3.3322 3.6885 0.4605 -0.6897 0.253 1.0456 -0.5404 0.3279 0.9489 0.1096 0.2199 -0.7784 -0.0012 -0.4765 -0.3291 0.4523 -0.0382 -0.8331 -0.6193 1.5549 0.0314 -0.3135 -0.7669 -0.2882 2.3341 -0.3386 -2.2158 -0.0158 -0.3094 0.2357 -0.0578 0.2148 0.4233 1.9154 1.209 -0.962 -1.7442 -0.992 0.5472 -1.105 0.1139 -1.2897 -0.909 2.1121 2.1927 1.4082 1.0723 0.4075 -0.8421 3.0932 2.6298 2.3282 -0.5292 0.7304 -0.8871 -2.8453 -2.5775 -2.3884 0.0046 -0.5596 0.4477 -0.0991 -0.5747 1.1999 0.6431 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0426A41000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 121.4708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.798 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17692534408098111329 10864689 126 17977105661124263100 11582403 64 17608094165273023771 11621639 148 18336556014571073017 12107183 9 18192139413980268202 13402501 40 18338235951261549225 13561361 72 18336257986326608136 14790565 3 18126011468432516001 15320467 1 18411136922632271772 15400415 2 18194680354659903348 15419008 145 18264472032301674736 16067690 210 17967808340912362416 18393751 57 18337685109680337251 19246450 95 17684341994452463906 19309040 13 16557647230480032417 19611394 137 18042702761593252947 20101258 96 18118979228400636539 20715895 44 18267866073243505178 21033648 144 18343306955118747902 21133410 38 17912647900543387561 21716022 299 15041567308622608302 21859007 373 18120091681107688670 23559900 14 17988090980850905830 25019877 29 17988934362277480647 2838139 119 18338231557694271142 474144 1 17533526609480061005 5047190 48 18410300198308937420 653340 110 18410568527002931276 6700243 42 17696790943805402982 7399639 24 18047769104909521075 7808743 9 18411696590992756722 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 612.17 12.94 6.67 1.24 21.57 0.58 0.19 7.84 2.14 -6.31 -2.88 -1 0.77 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1293.809 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 341.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 63 139 77 133 135 162 83 149 64 52 92 100 116 72 71 44 138 103 82 112 33 120 153 144 130 53 163 171 17 145 136 9 159 66 78 123 121 70 88 41 155 146 114 67 143 40 31 125 11 166 109 7 113 24 80 154 102 151 61 50 117 51 108 158 148 173 54 42 124 127 97 169 165 76 132 79 62 141 137 126 60 19 91 2 5 168 58 21 73 35 161 26 170 95 74 150 84 128 28 59 131 65 32 45 57 55 86 49 48 160 15 89 167 38 122 13 99 129 156 4 90 140 56 111 119 30 36 94 16 20 37 93 25 107 147 106 18 172 104 43 23 12 47 68 39 3 101 8 118 85 27 87 157 22 75 115 6 134 164 69 34 81 96 110 14 29 105 10 46 98 142 152 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.36 10 0.14 11 -0.29 12 0.31 13 0.14 14 0.41 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.29 2 -0.62 20 0.72 21 -0.28 22 0.1 23 0.37 24 0.14 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 0.08 31 0.28 36 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 45 0.15 46 0.4 47 0.4 5 -0.6 57 0.15 58 0.15 59 0.15 6 -0.14 60 0.15 7 0.28 9 -0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 18 hydrophobe 1 4 donor 1 5 donor 3 21 24 25 hydrophobe 4 2 3 5 20 cation 4 9 10 13 19 hydrophobe 6 2 3 8 12 14 20 rings 6 22 26 27 28 29 30 rings 6 6 8 12 15 16 17 rings 31 0 0 0 1 0 1 0 1 39