69015923 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 58 59 60 61 62 8 7 7 7 7 7 6 6 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 27 27 29 29 30 30 31 21 22 7 13 43 15 16 17 13 28 24 28 28 61 62 8 9 32 10 33 34 11 35 36 12 37 38 12 39 40 41 42 14 23 24 18 44 45 21 46 47 22 48 49 19 27 20 29 23 25 50 51 52 53 54 26 26 55 56 30 57 31 58 31 59 60 1 1 1 1 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 58 59 60 61 62 1.4566 -2.2665 2.2997 -3.3865 -2.2676 -4.4966 -3.4593 -3.7546 -3.2928 -2.7518 -2.2923 -2.6309 -2.2503 -1.0899 3.2332 1.7502 2.9558 3.3984 2.4239 1.2114 0.7886 1.9665 0.0849 -1.1492 1.165 -0.0072 4.5592 -3.3254 2.6103 4.7458 3.7713 -4.3145 -3.7747 -4.7578 -4.2667 -2.9781 -3.0638 -1.7685 -1.278 -2.287 -3.5757 -1.859 -1.4329 2.8915 4.2064 2.5608 1.2054 3.3118 3.8178 -0.0843 0.4236 2.4695 1.1328 0.1356 2.0322 -0.0175 5.3284 1.8615 5.6496 3.9165 -4.5004 -5.3171 2.2985 0.792 0.4715 -1.1506 -3.2821 -3.1223 1.5449 1.416 3.0097 2.176 3.7645 3.6358 -0.5812 -1.2908 -0.5081 0.0045 1.7743 -0.3613 -0.8121 -1.4412 1.048 2.7761 -0.6734 -2.6812 -2.8188 -3.4254 0.242 -2.4844 -0.6596 0.3947 -0.056 1.1508 0.3633 1.8164 3.5112 3.0751 2.1244 1.6939 3.3878 4.8234 4.1544 4.1318 1.3077 -1.5319 -0.4562 -0.172 -0.9366 2.1722 1.6803 1.1848 0.7285 3.7296 2.9715 0.4011 -3.4409 -4.5052 0.5996 -1.0046 0.8647 0.063 -4.1253 -2.5682 3.6359 0.0514 1.6226 0.6586 0.55 1.2655 -0.2882 -1.7859 0.1286 -2.6543 -0.7472 -2.229 0.2141 -0.0819 1.0704 2.9029 1.8015 -0.4084 -1.2988 -0.8229 3.4648 2.3902 -0.5451 0.1076 -0.6391 -0.1783 -0.8919 0.8014 -2.6726 -2.2659 -3.1562 0.2751 -2.0922 -1.9817 0.0589 1.1773 -3.7037 -2.5928 -0.5694 -0.4642 -2.4333 -2.8281 0.308 1.2735 1.5795 3.6219 2.7654 0.8457 2.4749 2.8145 4.446 2.5804 1.7044 -0.7059 -0.8484 -0.0426 -0.2122 -3.3819 -2.6424 -4.2259 1.3891 1.4681 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041D197300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.8027 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18195552319162014441 10670039 82 18043558120992896238 11421498 54 17531533203662754410 11582403 64 16838194309518437130 11595378 159 17895187865386937203 11763715 3 17682088299877868218 1200032 147 17247549991958578276 12788726 201 17749675194296640107 13911987 19 17273720800199081004 13947920 24 18341347647253039988 13965767 371 17314232142319612028 140371 6 16615881046885040382 14114206 34 17557724472769590128 14279260 333 16982683138659525926 14537116 161 16840214989006781161 14674994 50 13389088657534562742 14957384 54 16951963942824268589 161222 619 17840560898516009937 17357779 13 16845026610860351034 17921350 177 16374372828385744156 17974551 9 17832657445262264490 19319366 153 17263018952324987721 20764821 26 18339631283272881073 21860390 5 17193710231597126099 22907989 373 18187079572810565711 23536364 44 17771933565955014078 238 59 17129547324410199120 3380486 77 16964652143880011790 3524813 1 18129674108952110234 469060 322 17901426477568217339 5252454 2 18266753376467076401 57527573 199 17769347467414689984 7808743 9 18260841366547411404 84936 182 17762884477794622437 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 607.19 8.2 4.58 3.53 0.37 0.55 -1.64 -2.43 3.9 -5.82 -0.4 3.31 -2.92 3.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1320.694 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 327 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 52 49 36 33 3 50 41 40 37 24 31 32 26 7 19 20 38 29 11 25 48 44 6 12 16 21 18 35 42 47 14 34 23 22 15 13 45 39 9 46 27 51 5 4 28 43 30 10 17 8 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.56 13 0.41 15 0.41 16 0.27 17 0.27 18 -0.14 2 -0.87 21 0.28 22 0.28 23 -0.15 24 0.31 25 -0.15 26 -0.15 27 -0.15 28 0.72 29 -0.15 3 -0.81 30 -0.15 31 -0.15 4 -0.62 43 0.4 5 -0.62 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.9 60 0.15 61 0.4 62 0.4 7 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 donor 1 3 cation 1 6 donor 4 4 5 6 28 cation 6 1 3 16 17 21 22 rings 6 14 20 23 24 25 26 rings 6 18 19 27 29 30 31 rings 6 4 5 13 14 24 28 rings 6 7 8 9 10 11 12 rings 31 0 0 0 0 0 0 0 1 9