73834371 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 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 13 13 13 8 9 11 13 11 12 25 12 7 8 15 16 9 11 14 10 17 18 19 12 20 21 22 23 24 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 9 11 14 3 1 8 1 6 10 17 3 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 -0.8947 3.5956 2.6807 -4.3512 -3.9487 0.1846 1.2939 -1.1278 0.888 -2.2196 2.5802 -3.576 4.8952 1.3532 0.2963 0.2216 -1.3003 1.0788 1.4131 -2.2832 -1.9993 5.6118 5.1764 4.914 -5.2412 1.5581 0.5348 -1.5562 -0.5789 0.5439 -0.714 0.2932 -0.0038 1.3413 -0.8619 -0.3731 -0.2096 0.0263 0.6885 -1.3886 -1.26 0.2024 1.0134 2.2879 -1.826 -1.0705 0.8473 -0.761 -0.3502 -0.1682 0.364 -0.1299 0.2262 1.0344 -0.9042 -0.4236 -0.4217 -0.5255 0.5971 0.0825 -0.0689 -0.0176 0.1871 -1.443 -1.1932 0.4488 -1.5873 1.6247 0.4391 -0.4358 1.1376 0.101 -0.5189 1.2143 0.9947 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04669F8300000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 19.7941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18343585157150777457 10219947 1 17918275350412037567 10465860 250 18335134297641679033 11062470 55 18186800283571151558 11401426 45 18131626790231919605 12251169 10 18131073761737276531 124424 183 18409726275098819549 12500047 106 18187075174690298303 12815109 37 18342454841806557865 12932764 1 16701441395651957126 14123238 8 16877944957623655582 14144814 61 18272092673387269915 14252887 29 18060149729817512278 14993402 34 17560794450767268901 15375462 189 18411132554412628866 17834072 33 15194992916607498296 18175812 5 11527945660200190139 18342897 14 18272655640678880969 200 152 18409727357166885888 20201158 50 18410856559682208475 20279233 1 18186242826833734315 20281407 28 18411135844272902097 20645477 70 18339071580103908215 20671657 1 17914050064919227009 22485316 2 18333446543077190251 23402539 116 18059566988332868941 26918003 58 18186799183991049554 3312278 4 18408887351536737459 53655031 270 18343303665009937336 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 242.93 8.39 1.3 0.8 1.2 0.27 0.02 -1.33 0.67 0.13 0.18 -0.47 0.03 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 469.253 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 149 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 91 37 94 60 59 13 52 93 56 39 76 27 71 80 5 33 40 92 18 31 81 25 30 24 55 42 32 23 82 57 61 4 54 69 53 16 70 38 35 88 58 73 26 78 43 45 77 89 15 44 41 83 87 7 72 21 28 50 64 3 90 84 29 51 34 86 48 68 85 9 67 8 75 36 62 12 19 10 49 47 22 20 1 95 74 11 79 63 6 46 65 66 17 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.46 10 0.06 11 0.66 12 0.66 13 0.28 15 0.45 16 0.45 2 -0.43 25 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.91 7 0.56 8 0.73 9 0.23 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 4 5 12 anion 5 1 6 7 8 9 rings 13 2 0 2 0 0 0 0 1 1