11362835 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 63 8 8 8 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 18 18 19 19 20 20 20 21 22 22 23 23 25 25 26 26 27 28 28 29 29 30 30 30 31 31 31 32 32 33 14 21 24 8 9 12 10 11 13 14 16 20 17 30 31 10 34 35 11 36 37 38 39 40 41 14 42 43 15 44 45 18 19 17 21 24 25 46 26 47 48 49 50 22 23 28 24 29 27 51 27 52 53 32 54 33 55 56 57 58 59 60 61 33 62 63 2 2 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 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 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 63 -0.0026 -1.2198 -5.4191 1.1532 3.7638 -1.8194 -4.0685 1.5474 1.8495 3.0666 3.3686 -0.2954 5.2124 -0.6748 5.9506 -2.5905 -3.6423 6.3214 6.2564 -2.2373 -2.1846 -2.9787 -4.0716 -4.4528 7.0075 6.9426 7.3181 -2.6294 -4.8186 -3.7619 -5.0458 -3.3761 -4.469 1.0713 1.216 1.5402 1.6331 3.3181 3.3787 3.702 3.7815 -0.626 -0.7986 5.4882 5.5596 6.1004 5.9672 -2.639 -1.3636 -2.9927 7.3028 7.1841 7.853 -1.781 -5.6757 -4.6752 -3.3081 -3.0633 -4.7975 -6.0453 -5.0802 -3.1049 -5.0497 -2.9234 1.1665 -0.0364 -1.6896 -0.5746 -1.4688 -2.1151 -1.3054 -0.8576 -1.4048 -0.9583 -1.5925 -0.6737 -2.0668 0.2208 -0.5169 -0.8424 -0.2626 1.5235 -1.875 0.892 1.9578 1.64 0.2343 0.5684 2.3545 1.877 3.2979 2.6638 -2.7669 -2.7784 4.3146 3.998 -1.975 -0.2839 0.1931 -1.1588 -1.0657 -2.4551 -1.9765 -0.2745 -0.5693 -2.2607 -0.3919 -1.7093 -1.2837 1.9072 -2.8914 -1.8839 -1.1969 0.1956 3.3735 2.5237 3.57 2.4436 -2.9088 -3.7469 -2.1782 -3.8387 -2.7012 -2.3347 5.3537 4.7902 1.4168 1.7403 -1.3348 -0.7301 -1.2777 1.3998 -0.2486 -2.0909 0.2589 -2.2675 0.0831 -0.5624 -1.445 0.8348 -0.4916 0.7881 0.0177 0.7577 -0.8677 2.7453 1.035 0.4023 -0.4006 -0.6284 1.6434 0.0179 1.2734 0.6112 -0.9974 -1.5132 0.6017 0.016 -0.7874 -2.8174 -2.3222 0.1648 1.2886 -3.2797 -2.1875 0.3249 0.8302 -0.7592 -1.2695 -2.4702 -1.3215 1.0558 -1.8422 2.6902 3.4047 3.1546 2.6198 -0.2699 1.9627 1.2333 -1.6282 -2.1008 -1.3328 -2.1176 0.7165 0.1612 1.6027 0.1787 -1.2508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AD621300000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 128.5316 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.771 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18334863826956671755 10675989 125 17259343267715797937 10928967 22 11599719507202856332 11297750 10 17030511203258349507 12539747 91 18191311687824720627 12633257 1 14779853536622655914 12655364 131 16371270161201468026 12788726 201 18260832580010168491 13560911 43 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17774143713249695958 484985 159 8862949372707476023 508706 21 18335993016629426784 563151 74 15141234378563447281 6371009 1 18187364371896940444 6371380 46 10881943022086041663 9849439 229 17972319512678020353 9981440 41 18187654569847033299 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 641.59 18.06 4.4 1.92 33.56 3.62 0.2 10.19 -0.15 -7.24 -0.04 0.67 -1.02 2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1382.035 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 353.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 56 70 15 8 65 93 46 34 32 31 67 53 35 66 17 29 18 6 41 69 83 75 45 98 86 76 94 40 39 80 5 49 50 42 91 11 20 7 26 63 84 51 90 14 85 28 62 37 59 92 64 72 1 24 47 27 36 82 30 25 74 22 95 55 58 81 13 68 61 87 12 89 52 44 16 60 21 43 3 54 96 97 9 79 10 78 23 71 19 57 48 77 88 38 73 4 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.57 10 0.27 11 0.27 12 0.33 13 0.41 14 0.57 15 -0.14 16 0.12 17 0.11 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 0.47 22 0.09 23 0.09 24 0.47 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.37 31 0.37 32 -0.15 33 -0.15 4 -0.81 46 0.15 47 0.15 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.47 62 0.15 63 0.15 7 -0.84 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 cation 6 15 18 19 25 26 27 rings 6 16 17 21 22 23 24 rings 6 22 23 28 29 32 33 rings 6 4 5 8 9 10 11 rings 33 0 0 0 0 0 0 0 1 1