55931970 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 8 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 21 23 24 24 25 25 25 26 7 12 19 23 26 22 15 19 42 20 22 45 8 9 27 10 28 29 11 30 31 11 32 33 34 35 13 14 15 16 17 36 37 38 18 39 18 40 41 20 43 44 22 23 24 25 26 46 47 48 49 50 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 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 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 2.2013 -0.3759 -5.9595 -2.0434 1.2289 -2.3345 2.4078 1.5725 1.8368 0.1633 0.3344 3.3155 3.4457 4.3267 2.3736 4.5872 5.4682 5.5984 -0.0616 -1.0491 -4.1096 -2.7358 -4.6977 -5.0718 -4.2424 -6.1794 3.4659 1.9251 1.59 2.0443 2.2434 -0.4066 -0.3852 -0.089 -0.1871 4.2362 2.0637 2.7372 4.7029 6.2546 6.4868 1.3929 -0.7198 -1.1387 -2.96 -4.9893 -3.3503 -5.0127 -4.0002 -7.1516 -0.9822 1.8852 -0.8881 0.1635 2.0744 2.0534 -2.1961 -2.2138 -3.3556 -2.5485 -3.3086 -0.2386 1.0658 -0.8006 1.6836 1.8082 -0.0582 1.2461 2.1438 2.6366 0.3879 0.8444 -0.7715 1.0246 -1.8645 0.2087 -2.3581 -3.0051 -1.2638 -3.2827 -4.3044 -1.6284 -3.1358 -4.3167 -2.7785 -1.8119 1.001 2.5882 2.8264 -0.4949 1.8244 2.3858 2.3827 3.7233 2.5566 1.9589 -2.344 -2.6342 -1.486 0.2641 -0.0286 1.8853 -0.2499 -1.3771 0.2137 -0.0631 0.6829 1.9541 -0.1186 1.4718 0.1562 -0.3168 0.1597 -1.096 0.9955 -0.143 -1.3988 -0.9222 0.7262 -0.3099 -0.2915 -0.6251 -0.7408 0.5284 -1.6138 0.5213 0.9229 2.6262 2.4953 -1.1905 0.251 1.2955 2.215 0.2115 -0.6493 -1.4829 1.7945 1.4974 0.219 -2.0075 -1.1587 -0.7397 -1.3224 -0.2221 0.5575 1.0647 -1.1987 -1.7265 -2.6117 0.9887 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0355744200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.1937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17560814199570571804 108634 29 18339370755368469006 12553582 1 18270103648610822263 12596602 18 17274823605750462841 12788726 201 17774445954193219521 13402501 40 18334863860989447075 1361 2 18115031912906113652 13617811 41 18040433326453855077 14114211 68 18042708164039560126 14341114 328 18413106143514282831 14617045 38 18409452492466603681 14787075 74 18410856581130463660 14840074 17 18408605860076412383 14931854 50 18410013221515901174 15537594 2 18412263935077217999 17138139 8 18269829972830646950 17492 54 18260555532447686482 17909252 39 17845096156521451222 17974551 9 10591170562028151740 19319366 153 18334289873097104262 20028762 73 18271527477826018142 20567600 347 18186800258255002850 21344244 181 18130522868153214358 22393880 68 18264770952739170276 23516275 137 17630076851698287239 235170 7 17240755151790021661 238 59 18189342281925461664 2871803 45 18410576171675290440 3737641 26 18339365158609116879 404807 78 17387425742486590547 4258327 124 17387713815144919668 437795 51 18337121141524313011 463206 1 18339360868036930427 69474 34 10087638182833733920 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 501.63 13.22 3.7 1.43 9.75 2.11 0.22 -2.07 -4.62 -1.55 0.95 -0.24 0.43 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1062.09 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 281.6 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 22 43 76 80 18 73 34 95 10 75 79 46 91 52 13 64 39 105 5 58 74 37 60 66 72 85 98 35 88 56 44 68 108 9 83 92 104 96 90 87 70 67 23 103 16 29 82 14 19 93 94 11 99 65 28 100 49 33 24 59 63 107 77 62 89 30 7 3 61 41 54 25 45 48 106 102 17 50 78 86 51 69 55 31 97 8 53 27 81 36 40 26 109 47 2 84 71 32 42 101 21 38 6 12 15 57 4 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.36 12 0.08 13 -0.14 14 -0.15 15 0.44 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 0.36 21 -0.09 22 0.72 23 -0.04 24 -0.15 25 0.18 26 -0.01 3 -0.28 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 45 0.37 46 0.15 5 -0.73 50 0.15 6 -0.73 7 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 3 21 23 24 26 rings 5 7 8 9 10 11 rings 6 12 13 14 16 17 18 rings 26 0 0 0 0 0 0 0 1 4