56714291 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 22 23 23 24 24 25 11 20 25 6 9 10 7 34 35 11 13 14 8 11 26 8 9 27 28 29 30 31 12 32 33 15 16 17 36 37 18 38 39 19 20 21 40 41 42 43 44 45 46 22 47 23 22 48 49 24 50 25 51 52 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 3 8 11 26 1 1 7 4 8 9 27 1 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.6337 -1.1624 -0.1075 0.8148 3.0727 1.2989 0.5957 1.8489 -0.3751 -1.0176 2.0093 -2.3634 3.484 3.8504 -2.5557 -3.4317 2.7522 5.0344 -3.8164 -1.4653 -4.6925 -4.8848 -0.6332 0.2365 -0.1258 1.3373 0.2305 2.4361 2.495 -0.147 -1.4111 -0.6137 -1.1342 1.48 -0.0555 3.3485 4.5628 3.2017 4.1753 -3.3018 2.9411 1.6705 3.0894 5.7186 4.709 5.5925 -3.9864 -5.5246 -5.8667 -0.6517 1.028 0.2362 0.0248 2.2791 -1.1968 -4.7045 0.4892 -1.2023 -3.4604 -2.606 -2.518 -0.913 -0.1792 -0.4438 0.2159 1.5088 0.8532 -1.34 1.1039 0.9049 1.254 1.8001 -0.9393 0.3578 2.3483 3.2204 3.1427 -0.9912 -3.6946 -2.6489 -2.9475 -2.4545 -2.8611 -0.1531 -1.7926 -5.2839 -5.2324 -0.8378 0.3956 2.0002 2.2745 -2.3532 2.1627 0.9518 0.8943 0.4102 0.1581 1.6821 2.2616 -1.6367 0.67 2.1619 3.8297 3.6124 -1.6149 -1.2138 -0.0794 -0.6991 0.1504 0.3706 0.0197 0.1244 -0.6745 1.0292 -0.4575 0.5438 1.525 -0.5421 0.0681 0.5773 2.5098 -1.2686 -0.3741 0.0214 0.1349 -0.3407 0.9698 0.2726 -1.0523 1.4392 1.028 -0.8025 0.9403 -1.7469 -0.5984 1.7059 1.6785 -0.1892 -0.7452 1.7793 1.6071 -1.276 0.1703 0.9483 2.3048 2.4762 3.5298 -0.5718 -2.0005 -1.7996 -0.7465 0.1617 -0.6845 2.0342 0.6841 -1.955 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0361643300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 51.6265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18408329873461374060 10759866 29 17894911832751008200 10906281 52 18188224143124970257 1100329 8 18123477342995592757 11112241 14 16842462746685996864 11578080 2 16589415398561499783 12011746 2 18410859901140566669 12403259 226 18197491814370557362 13140716 1 17977682123281739059 13544592 271 18335424577823495187 13911987 19 18336830887254725877 14223421 5 18194397780033225967 14790565 3 18337964500828386261 15927050 60 17546736309859188077 1601671 61 18408887351906119593 16728300 4 17680956679549003634 17492 54 18114466763659924013 18681886 176 18261678177038967764 19591789 44 17977954810612852403 19958102 18 18196682673640611644 20028762 73 17985549098819331591 20600515 1 18054492867162779224 20642791 178 18043829773490247821 20715895 44 17389643212842943453 20905425 154 18194962941873679711 21033648 29 18129660931918295024 22113638 7 18191869130864852284 23227448 37 17980764053920558324 23402539 116 18342458192192278998 23558518 356 17902794055084384745 23559900 14 18121208792841121114 3052486 1 18122614213630774738 350125 39 18338516323032557874 3524813 1 18202277026560889184 394222 165 17096949051130762756 484989 97 17831024885702784391 59755656 215 18338800005348587558 70251023 43 17978235950809338019 81228 2 17973454208862131353 9709674 26 18050003290656481135 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 487.81 7.69 4.3 1.39 1.61 2.9 0.5 -1.73 -0.5 -0.81 -0.94 -1.4 -0.52 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1033.064 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 276.2 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 99 121 116 14 29 126 112 125 122 28 61 91 117 68 107 106 56 127 104 96 85 37 30 80 41 124 113 105 65 88 69 3 103 78 77 52 54 48 72 10 55 118 57 2 111 44 58 128 123 119 86 115 32 40 67 108 23 63 82 90 12 83 22 25 47 34 120 59 11 101 81 36 92 71 50 75 35 31 110 93 20 76 18 49 60 17 39 38 100 45 21 64 95 16 26 42 74 97 8 13 46 79 94 114 73 109 66 24 15 84 19 102 9 87 7 51 43 89 4 98 27 62 33 5 53 6 70 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.41 11 0.57 12 -0.14 13 0.3 14 0.3 15 0.05 16 -0.15 19 -0.15 2 -0.28 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.01 3 -0.81 34 0.36 35 0.36 4 -0.99 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 0.33 7 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 2 20 23 24 25 rings 5 3 6 7 8 9 rings 6 12 15 16 19 21 22 rings 25 2 2 0 0 0 0 0 1 1