71201004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 16 17 17 17 14 17 15 30 15 5 6 18 19 8 10 7 20 21 9 11 12 15 22 10 13 23 14 24 25 26 27 16 28 16 29 31 32 33 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 8 5 15 12 22 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4.6956 -5.164 -3.3912 -1.3924 -1.6452 -0.1015 1.0309 -3.0689 0.7527 -0.638 2.3603 -3.6407 1.808 3.4052 -3.8554 3.1295 5.7152 -1.3298 -2.2181 -0.2883 0.1833 -3.1514 -0.8225 2.5822 -2.9881 -4.6183 -3.7828 1.6129 3.8932 -5.6681 6.6778 5.6892 5.6749 0.6746 0.2192 0.7606 1.0352 -0.3326 1.6907 0.7102 -0.8028 -0.6373 -1.0981 1.1472 -0.8423 -1.5298 0.2486 0.1428 -1.0872 -0.2991 0.9264 1.7284 2.1534 2.4924 -1.8019 -2.0893 2.191 -1.4071 -1.3381 0.1589 -2.5753 -1.8367 0.8251 0.2123 -1.0876 -0.7015 -0.0789 0.2983 1.6071 -0.8255 -0.24 -0.319 -0.1559 -0.2281 0.1358 0.2143 -0.2125 -1.6386 0.3585 0.0007 0.6572 0.286 0.1406 -1.9167 -0.6318 0.6587 -1.0109 0.2171 0.6161 -0.4216 -2.3143 -1.6486 -2.0618 0.5856 0.4642 0.8823 0.0372 -0.6192 1.1585 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E70EC00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 45.0793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 17846491526580820577 11132069 177 18408317804529198242 11401426 45 18412541028638699388 11471102 20 18334572447452930630 12236239 1 18202283610893329475 12251169 10 18413674616911535193 12500047 106 15913325792993959687 13140716 1 18117281565177322928 13214271 11 18334016094964986223 13583140 156 14979951475923609375 13760787 19 17132395007928502887 13760787 5 18260266377916593308 13862211 1 18334286570562282298 14386348 63 17313108553142038787 15048467 5 17917713491422572577 15196674 1 18262234409320068348 15209294 21 18130793325868566201 15309172 13 18409730664328945395 15375462 189 18410571773311891728 16945 1 18187642530894855204 17834072 33 17917989520322690333 17844478 74 17676207953010034805 18186145 218 18187080671889721622 19026448 4 15719105855687426374 19489759 90 16200433563563114339 200 152 18341323452931394103 20279233 1 17167864162398295203 20281475 54 18343011186095321542 20645477 70 18042108895478783875 21267235 1 18335991921074896238 23402539 116 18131627898159278900 23402655 69 18338226090174289421 23493267 7 16298654028241776781 23559900 14 15769788935323537268 26918003 58 17458348541465494369 2748010 2 18117547432137359020 3286 77 17631722902229992760 5104073 3 18263641926111584088 53655031 270 18410295804673288352 7495541 125 16153721962839391004 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.24 9.9 1.42 0.99 3.35 0.1 -0.05 -0.46 0.7 0.35 -0.07 -1.23 0 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 706.69 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 183.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 14 8 10 1 12 4 7 13 3 11 9 6 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.36 10 -0.18 11 -0.15 13 -0.15 14 0.08 15 0.66 16 -0.15 17 0.28 2 -0.65 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.5 4 0.14 5 -0.28 6 0.14 7 -0.14 8 0.2 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 15 anion 6 4 5 6 7 9 10 rings 6 7 9 11 13 14 16 rings 17 1 1 0 0 0 0 0 1 1