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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -3.2596 3.1389 6.3308 5.9402 -4.0077 -6.1924 -2.2597 5.5276 5.9778 -2.0982 -2.5484 -2.1706 -3.9456 -3.5673 -0.6865 -4.9834 -4.6538 -5.6279 -7.1136 -3.3414 -6.884 -8.4502 -0.886 0.0521 -0.4714 1.819 1.4046 0.881 3.6015 5.0679 5.2835 5.2242 5.7212 5.4286 5.6824 6.0665 -2.7785 -1.8389 -2.5458 -1.8982 -1.4412 -4.1847 -4.6921 -4.2822 -3.5392 0.0393 -0.3745 -0.6419 -5.4216 -7.652 -8.6692 -8.4819 -9.2318 -2.4725 -0.2576 -1.1375 2.1314 1.1589 3.5002 3.0313 5.4549 5.6585 5.0237 5.3896 5.8424 6.1176 6.399 -2.2623 -2.2617 1.6411 -0.4006 1.2784 0.8275 -1.0208 -0.2771 1.5274 3.2783 2.1445 2.8066 1.6457 2.3001 3.741 0.3508 -0.9948 -1.9101 -0.0918 -1.4781 -1.4581 0.4286 -1.3364 -0.7751 -2.2085 -1.9583 -1.0861 -2.5196 -2.5676 -2.1722 -0.6912 0.155 1.05 1.5135 1.9777 0.8044 4.1304 1.309 2.4846 3.6255 2.0037 0.7842 2.422 3.132 1.8855 2.9282 4.5644 4.0959 -2.9771 -2.1625 0.14 1.5216 0.0324 -0.3854 -0.0932 -2.6869 -0.6451 -3.225 -3.6459 -2.0277 -2.4823 -2.7035 -0.2169 2.209 3.037 2.5312 1.1549 -1.2297 -0.0665 3.626 2.7517 -0.2262 0.5306 0.4923 -0.057 1.404 -1.0857 -2.0124 0.3698 -1.6474 0.7296 -1.4382 0.1582 0.1345 0.5174 0.8962 -0.2717 0.9069 1.3083 0.3504 1.2168 -0.6562 0.0704 1.0769 -0.7962 -1.3812 -1.5163 -1.3205 -2.4161 0.1132 -2.2011 -0.9152 2.5841 -1.2145 -1.9468 -3.0547 1.046 0.5338 -2.2831 -1.8561 0.7335 1.7448 -1.3273 -0.7872 -2.4731 0.5191 1.2082 2.3412 1.2493 0.6523 1.2584 2.0047 -1.3599 1.7538 -1.5738 -1.549 -2.1489 -2.4941 -0.7591 -3.4151 -3.034 -0.7426 1.4908 4.4753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429DB2200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 116.7702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.976 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18188769436747880119 12422481 6 17750499712321945316 12664476 115 18341618084015619766 13561361 72 18333730183377100564 14415361 192 16950275213672001901 14904525 67 17346602924314266761 15001296 14 17896608477576455788 15183329 4 16415490345453843346 15276724 80 18338526239980182479 15351334 14 16558449981205230433 15419008 145 18188203196922687550 15968369 153 18343861125737139756 18393751 57 18341902853544177783 19611394 137 17824847743610391035 21792965 2 17464538985377605419 25269216 80 15194989622414990789 3552219 110 18129682824389930769 3918712 181 18336267928928030788 4093350 32 16272212985617881472 44249763 50 17845927550125018710 44317340 157 17703792505297277830 4874694 18 9799110900036088470 50677037 204 18271796973421009311 5109719 28 18199192969528045586 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 692.48 21.37 3.77 2.37 2.43 1.94 -1.46 2.06 -7.8 0.55 1.59 -5.76 0.94 1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1479.302 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 380.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 181 58 98 125 112 132 37 188 157 162 172 69 149 175 120 85 35 151 109 129 114 84 134 108 61 140 51 100 81 86 158 60 185 186 62 29 121 187 47 3 55 97 38 34 96 133 119 182 54 41 178 78 179 57 171 166 143 144 146 190 72 59 66 36 118 126 32 165 70 139 104 13 173 155 189 124 16 147 99 115 123 130 7 167 148 110 184 168 105 67 136 128 103 137 111 91 145 113 176 89 42 138 50 164 95 117 156 150 153 24 68 170 39 46 17 31 5 82 142 92 160 169 14 135 63 49 122 48 102 83 10 174 93 65 26 161 64 152 90 52 22 163 180 44 159 27 40 154 177 141 127 45 76 80 94 4 56 77 9 19 43 87 6 183 2 28 71 75 30 131 25 74 107 15 101 106 116 79 21 8 88 53 18 23 12 11 20 73 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.57 13 0.37 14 0.37 16 0.41 17 0.09 18 -0.15 19 0.17 2 -0.36 20 0.54 21 -0.15 22 0.14 23 0.12 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.65 30 0.14 31 0.17 32 -0.15 33 0.43 34 -0.15 35 -0.15 36 0.78 4 -0.57 49 0.15 5 -0.84 50 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 63 0.15 64 0.15 65 0.15 66 0.37 67 0.5 7 -0.55 8 -0.62 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 3 3 4 36 anion 6 23 24 25 26 27 28 rings 6 5 10 11 12 13 14 rings 6 6 16 17 18 19 21 rings 6 8 31 32 33 34 35 rings 36 0 0 0 0 0 0 0 1 63