7659329 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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 13 14 14 15 15 16 16 17 18 18 13 17 8 10 11 8 9 10 10 11 22 8 11 12 14 19 20 13 21 15 18 23 16 24 17 25 26 27 28 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 7 8 11 12 21 13 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 -3.2756 1.356 2.9057 -1.6032 2.1786 0.668 -0.208 1.162 3.5428 1.9924 -0.4768 -1.2478 -2.6128 4.1129 -3.501 -4.7716 -4.7877 4.5658 4.1607 3.5489 -1.0879 0.5264 4.1791 -3.2706 -5.6299 -5.6151 4.978 4.5331 -0.8644 -1.9245 2.397 1.623 0.2107 1.9581 -0.2288 -0.75 -0.2561 1.5724 1.183 -1.0695 -0.6977 -0.7421 -0.2047 0.0471 -0.2677 -1.986 0.567 -1.0402 -2.1132 2.9368 -0.0345 -0.0269 0.4397 -0.1757 -2.2771 -2.731 -1.4197 0.8119 -0.0534 -0.3122 0.3571 -0.1734 0.2523 0.5022 0.584 0.0379 -0.1028 0.353 0.1402 -0.7069 1.0529 0.4593 -0.8816 -0.9007 0.9594 1.3499 0.6129 -0.4086 -1.5299 2.096 0.9888 -1.571 -1.8607 -0.1134 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0074DF4100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 42.0248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17385723608460777771 10906281 52 18264215867313985888 11471102 20 18334851757745128953 11578080 2 17701508823873147009 12236239 1 18060701706714846851 12553582 1 18336540530101140770 12670546 56 17131832045074128115 13140716 1 18190174770767230642 13221675 6 18408322185406565227 13533116 47 17988359373124195035 13583140 156 14763774218285266723 13862211 1 18336260159284531026 14115302 16 17822021924984210999 14911166 2 18333171665333886962 15196674 1 18336546122591203961 15536298 74 18340767130165485360 15848700 24 18413106148051791086 15848702 151 18059861631674235678 16945 1 18333722524732596835 17357779 13 18261384525217614725 1813 80 18200325324860255054 18186145 218 18040711506557165515 19026448 5 17346321539447374561 19141452 34 17989205940863544199 19422 9 18059856215999855271 19784866 140 18188214178500513962 200 152 18202278104766355057 20612939 158 18408888468228305980 20645477 70 18410006675806367486 20871999 31 18189065213627362076 21267235 1 18410864256817529947 22182313 1 18189035582390128308 23402539 116 18343298128623246918 23493267 7 16515682238965284561 23559900 14 18338238284235490220 2748010 2 17972604552308294498 2871803 45 18260827068643318066 29717793 49 18060132150906422429 3060560 45 18412258433040184102 3286 77 17131826581828163722 5104073 3 18336827606163105401 573450 72 16845856784862446707 633830 44 18261107504364530727 7364860 26 18342459300637011688 9709674 26 18264489657908401635 9971528 1 18273210898514550336 9981440 41 17119992774481292609 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 346.71 9.37 1.97 1.02 1.62 0.7 0.13 -3.07 1.67 -2.11 0.26 0.52 -0.31 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 729.636 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 195.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 5 3 6 7 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.08 10 0.69 11 0.62 12 -0.11 13 -0.01 14 -0.29 15 -0.15 16 -0.15 17 -0.11 18 -0.3 2 -0.57 21 0.15 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 0.62 9 0.44 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 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 13 15 16 17 rings 6 5 6 7 8 10 11 rings 18 0 0 0 1 1 0 0 1 3