56165503 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 8 8 8 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 3 -1 9 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 23 24 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 33 33 34 14 22 9 9 10 13 14 18 19 22 20 21 24 13 23 32 11 12 35 12 36 37 38 39 15 17 16 40 41 22 42 43 23 25 20 44 45 21 46 47 48 49 50 51 26 27 52 53 28 54 29 55 30 31 29 56 57 32 58 33 59 34 34 60 61 2 2 1 2 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 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 -7.1832 -0.9045 8.5071 7.5679 -5.1003 0.8744 3.5752 -3.47 7.7502 -5.4445 -5.3266 -6.6806 -3.849 -6.0613 -2.8808 -1.4579 -5.6467 1.8868 1.4106 2.9988 2.5368 -0.4787 -4.3677 4.6609 -6.5199 -3.971 5.5743 -6.111 -4.8378 6.2333 5.7615 7.0794 6.6075 7.2667 -5.1844 -4.9751 -5.0853 -7.2899 -7.238 -3.053 -3.016 -1.2908 -1.2613 2.2926 1.4339 0.6383 1.7859 3.7713 2.6006 2.1166 2.9543 5.2931 4.2753 -7.5165 -2.9803 -6.7849 -4.5193 6.0785 5.2539 6.7526 7.918 -0.1426 3.3236 -1.3977 0.5865 0.7093 1.8467 1.1688 -0.745 -0.5424 2.0623 3.2211 2.7416 0.4306 -0.2995 1.558 1.0429 -1.6474 2.8906 0.5234 2.4514 0.129 2.1785 -1.8124 0.7689 -2.7346 -3.0867 -0.2402 -3.9981 -4.1746 0.0733 -1.489 -0.8617 -2.4242 -2.1106 2.2449 4.1649 3.0594 2.2415 3.3622 2.033 2.3056 0.558 0.3206 3.095 3.8184 -0.2478 0.5799 3.2297 2.3723 -0.0443 -0.822 1.6346 0.4058 -2.6175 -3.2397 -4.8452 -5.159 1.055 -1.7476 -3.3966 -2.8638 -1.1767 0.4109 -2.4022 -2.3992 -0.5344 0.1878 0.8618 0.4087 -1.8825 -0.9514 -0.0053 -0.4394 0.0149 -0.7027 0.1604 0.081 -0.2593 0.339 -0.1439 1.2908 0.8133 0.2407 0.2782 1.756 -0.3766 0.6997 1.1125 0.0474 0.5851 -0.0764 1.7052 -0.6725 1.1089 -0.0798 -1.9897 -0.4041 1.0378 0.3034 -1.1304 1.133 -0.6257 -0.8879 0.8821 -0.6595 0.7034 -0.1252 -1.1733 1.2962 2.3112 1.8133 0.4631 1.9989 2.7182 -0.793 1.1212 -0.0415 0.9154 -0.5186 2.6306 1.5705 -0.5156 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0359047F00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.7311 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.858 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18337668719342116401 10119406 146 18409722964259575391 10677351 27 18041286577071853131 10883706 89 12966590599098316892 117089 54 18265053703284530371 11761917 87 16200167465097039934 11963148 33 18337381657182743834 1361 4 18193551392550920801 13782708 43 18060131076558001842 14340393 91 18409451422524349593 15183329 4 17385721391904029942 15230672 131 18262507088488736771 15352257 5 18411417302386663890 15361156 5 17749394745558617609 15510800 12 18131357418209467726 16126227 98 8862678932045723775 21781051 124 17917996066818181678 21814621 53 17988348347727181369 23522609 53 17822868463503035084 23559900 14 18339066177425595961 23576562 1 18114187487617162533 25025965 108 17702923921598470279 4073 2 18410849967113261313 4107672 100 18041556945432330869 49967989 163 18410582768375395717 563151 248 15697994150403173396 58902169 19 17458350706598458332 9831232 110 18341611491462288198 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 651.32 27.19 4.7 1.44 28.33 1.91 0.6 15.77 10.13 -9.08 -0.84 4.17 0.19 1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1407.115 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 355.7 Conformer RMSD 7 2012.01.18 1.4 Diverse Conformer ID List 6 2012.02.08 2 99 55 38 64 75 46 54 93 45 101 102 90 49 74 17 53 27 39 58 62 89 95 77 21 87 47 73 8 79 66 31 60 96 26 106 41 91 1 23 85 24 83 84 103 18 22 35 104 72 61 78 92 51 56 42 48 98 65 81 70 33 3 82 94 50 86 57 52 80 100 63 40 4 34 13 20 43 29 30 10 12 105 19 71 76 28 68 97 67 59 15 6 32 7 69 5 88 36 9 44 14 37 16 11 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.57 10 0.05 11 -0.2 12 -0.2 13 0.45 14 0.54 15 0.06 16 0.06 17 0.09 18 0.3 19 0.3 2 -0.57 20 0.27 21 0.27 22 0.57 23 0.18 24 0.41 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.52 30 -0.15 31 -0.15 32 0.13 33 -0.15 34 -0.15 35 0.1 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.52 5 -0.27 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 -0.81 8 -0.63 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 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 3 anion 1 4 acceptor 1 7 cation 6 17 23 25 26 28 29 rings 6 27 30 31 32 33 34 rings 6 5 8 13 14 17 23 rings 6 6 7 18 19 20 21 rings 34 0 0 0 0 0 0 0 1 5