71189282 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 53 54 55 56 57 9 8 8 8 8 7 6 6 6 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 27 28 29 29 29 27 7 19 8 20 9 48 10 49 13 14 46 9 11 30 10 12 31 13 32 14 33 15 34 35 16 36 37 38 39 40 41 17 42 43 18 44 45 19 21 20 23 22 25 24 47 26 50 27 51 26 29 28 52 53 28 54 55 56 57 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 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 7 2 11 9 30 2 1 8 3 10 12 31 1 1 9 4 7 13 32 1 1 10 5 8 14 33 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 53 54 55 56 57 -5.4793 2.1166 -2.1003 4.7445 -1.5649 1.1041 3.378 -1.1459 3.4737 -0.5308 4.5424 -1.8054 2.378 0.0709 4.4388 -2.3573 3.03 -3.0976 1.9621 -2.9214 2.7677 0.6582 -3.9589 1.463 -3.6276 0.4098 -4.6535 -4.4908 1.1963 3.3945 -0.3637 3.4437 0.2216 5.5154 4.4939 -2.6402 -1.0955 2.6943 2.2924 0.4399 -0.7236 4.7292 5.128 -3.0191 -1.5347 1.2199 3.5896 4.8366 -1.1643 -0.1689 -4.0974 -3.5045 -0.6099 -5.0348 1.2927 1.8984 0.1884 2.4866 -0.1152 -1.8149 -2.6083 -4.0778 -2.759 -0.6807 -1.7841 -2.0576 -3.175 0.2066 -1.3884 -3.0177 -3.659 1.55 0.0263 2.067 0.1909 1.2154 -0.7191 3.4127 1.7131 1.2813 3.905 -0.5611 3.0566 1.4441 0.5214 5.3411 -0.7913 -1.0599 -1.9661 -3.1891 -0.2429 0.3715 -2.0635 -1.4402 -4.0471 -2.9508 -4.6884 -3.7284 1.4385 2.2619 0.2323 0.7508 -2.902 4.0775 -3.4537 -4.9588 1.0637 2.0074 -1.2747 3.4294 0.6467 5.9409 5.7226 5.4802 0.8545 0.4914 0.2911 0.4053 -1.2692 0.9376 0.1035 -0.781 0.7497 -0.8783 0.54 -2.1009 0.2807 0.4432 -0.1707 -1.9781 -0.1145 -0.6819 0.1974 0.3687 -0.403 0.2591 -0.5031 -0.3536 1.5639 -0.0188 0.696 1.7272 -0.6563 -0.9903 -0.5286 1.8431 -1.6749 0.3154 1.6247 -2.33 -2.9338 0.4958 -0.8104 0.3448 1.1973 -1.2224 0.2977 -2.8272 -2.0073 1.9409 -0.6599 0.8769 -1.3643 0.5291 -1.3001 2.3745 0.0311 2.6587 0.2541 -1.4054 -1.0621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E432200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.3872 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.96 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18196916963579301688 1100329 8 18338233886057149416 11059048 146 17831310762862471396 11135926 11 18335413600377852932 12422481 6 17623861119413974201 12539773 59 17774718783247450815 12553582 1 18410003309184886596 12633257 1 18263911289291101348 12788726 201 17703237204364334024 12925494 130 18337113350781056169 12978246 48 18339364174882375321 13122387 1 18193546994525469684 14117953 113 18125159333835361110 14178342 30 17981870136932667528 14765038 42 18342745139158083488 14790565 3 18047760583563394396 15064986 96 18129680611859566039 151778 21 18335710480458027925 15276724 80 18126557918013727014 18785283 64 18337687338536034113 19311894 1 18339918316375369542 20739085 24 18339371751283890872 21796203 349 18262821591864440816 22113638 7 18411974741617216258 23558518 356 18052253191635322038 238 59 17615076326461362574 474 4 18200308793711110427 50150288 127 16979880844096792641 5048184 11 18339644571721924593 5081480 168 17414193211124790782 6287921 2 17466231142183780700 6371009 1 17762037136702950808 7097593 13 18339078314607048092 9980921 221 16675870388944737596 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 561.07 9.34 6.15 1.37 2.71 1.85 0.32 3.15 -2.81 -3.69 0.87 1.68 -0.4 -1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1204.051 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 311.1 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 17 26 54 31 38 58 79 40 41 51 56 75 7 6 18 81 22 12 52 70 42 11 29 36 66 43 33 28 63 4 69 8 74 71 35 61 65 15 47 72 73 13 30 34 77 25 37 19 16 24 45 60 80 46 5 62 68 9 59 32 57 10 49 2 76 21 50 27 3 39 55 53 23 44 64 14 67 78 20 48 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.19 10 0.28 13 0.27 14 0.27 15 0.14 16 0.14 17 -0.14 18 -0.14 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.14 3 -0.36 4 -0.68 46 0.36 47 0.15 48 0.4 49 0.4 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.9 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 6 17 19 21 22 24 26 rings 6 18 20 23 25 27 28 rings 6 2 7 11 15 17 19 rings 6 3 8 12 16 18 20 rings 29 4 4 0 0 0 0 0 1 1