59237280 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 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 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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 19 19 20 21 21 22 22 23 23 24 24 24 25 25 26 27 27 28 28 29 29 30 30 32 32 32 15 17 16 49 31 32 9 10 13 11 12 14 17 18 18 21 24 17 20 11 33 34 12 35 36 37 38 39 40 15 41 42 16 43 44 45 46 47 48 19 20 22 23 27 28 25 50 26 51 52 53 54 26 55 56 29 57 30 58 31 59 31 60 61 62 63 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 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 51 52 53 54 55 56 57 58 59 60 61 62 63 -1.5997 7.751 2.4492 2.0178 4.6155 -1.7766 -1.9845 -3.6398 2.248 2.9216 3.7108 4.3844 0.623 6.0101 -0.2589 6.386 -2.3694 -2.566 -3.8929 -4.4006 -0.8539 -4.6975 -5.7251 -2.4572 -6.0176 -6.5316 -0.5808 -0.0166 0.5292 1.0933 1.3663 3.2626 1.6264 1.9874 2.697 2.7898 3.93 3.8262 5.0152 4.6515 0.2652 0.5184 6.6795 6.2281 0.0394 -0.1746 6.262 5.7945 7.9677 -4.3245 -6.1514 -1.762 -2.5746 -3.4301 -6.6408 -7.5608 -1.2211 -0.1782 0.7363 1.7036 4.0763 2.7071 3.7248 3.2549 -0.329 -3.8112 2.6376 1.3723 0.9843 -1.3307 2.2704 1.3224 2.8389 1.1693 2.6872 2.7817 1.2298 3.1072 -0.2381 2.1212 -0.1055 -0.0869 1.1623 -1.9618 -1.239 1.2205 -1.841 -1.1518 0.0794 -1.7904 -2.7544 -2.4118 -3.3758 -3.2046 -4.6075 1.1901 0.5153 2.1285 3.8491 1.8808 0.1619 2.801 3.4936 1.8973 3.6145 1.6675 1.7715 4.0813 2.4052 -0.758 -0.7546 -1.2749 -2.2213 2.1721 -1.5629 -2.9308 -1.4272 -2.0401 0.156 -1.1843 -2.9078 -2.2757 -3.9748 -5.014 -5.4615 -4.0037 0.2175 0.71 -1.3319 -0.1166 -0.2138 0.5855 0.952 -0.2397 0.4935 -1.2557 0.9244 -0.8244 -0.5288 0.1998 0.6661 0.3237 0.1871 0.5409 0.1207 -0.2718 0.3703 0.083 -0.6987 2.2455 -0.3478 -0.739 -0.9869 1.1554 -1.5589 0.5835 -0.7737 -0.4713 1.3853 -0.2049 -2.063 -1.6624 1.7324 1.3385 -1.7144 -0.1279 -1.0716 -1.238 -0.5537 1.1297 1.0739 1.503 -0.6323 1.0848 0.7726 0.3573 -1.0105 3.0465 2.2252 2.5368 -0.3838 -1.0779 -1.6223 2.2177 -2.6168 1.2509 -1.0807 -0.0689 0.3171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0387E3A000000009 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.0957 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.997 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17459466835349246641 10939801 23 18337385050765362392 11135926 11 18412820271087420069 11204353 107 17761785361684548916 11513181 2 18129662967727732911 11578080 2 17097466745588435581 12838863 1 18339913896315633590 13402501 40 18410573993831361860 14251757 5 17905346357039071700 14647877 51 18051978018161890814 14725015 67 18410851083615068384 15403338 16 17386827474805733794 15444296 9 18113891616421583861 15815584 197 18267326324656658871 15961568 22 18336824199863674590 15968369 153 18058151861877481802 16664035 1 18413107290334796481 16719943 64 18337954605760942328 18681886 176 18336540612375893808 19319366 153 17677603345241216632 20028762 73 18342174471264235444 20642791 35 18049446937957319465 20721686 56 18338519638784662522 21133410 230 17538037974672358051 21344244 246 18412539912580569279 23559900 14 18197205959233735611 238918 7 18272938220010865094 3004659 81 18040990778385186112 3027735 51 18342184353789285545 3298306 158 18411135883339187885 3383291 50 18338230565514673610 373842 8 18337953373227083066 4017518 198 18202007664194118686 4280585 95 17833263125692448707 5085150 59 18411692223358994344 5265222 85 18192721265314606364 59755656 215 18412262830764318350 6138700 20 18409727378684199841 9981440 41 18261398879357410443 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 616.03 14.26 5.44 1.25 6.02 3.18 -0.16 -3.79 0.72 4.66 1.03 -0.04 0.67 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1311.785 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 342.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 9 98 32 25 82 78 102 54 109 117 3 59 106 35 84 15 70 49 75 114 28 130 128 36 64 93 101 73 74 18 6 46 107 40 52 112 34 88 14 60 51 67 8 87 39 44 124 19 79 66 108 53 104 110 50 63 115 43 90 86 45 121 120 23 2 91 26 37 24 48 31 55 69 61 12 21 111 71 94 126 29 17 38 89 58 41 113 129 42 95 85 13 131 100 116 118 30 22 4 132 65 123 47 92 5 57 97 127 68 105 10 122 96 125 1 81 16 80 20 62 83 119 72 7 56 77 33 11 103 27 76 99 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.36 10 0.27 11 0.27 12 0.27 13 0.27 14 0.27 15 0.28 16 0.28 17 0.7 18 0.41 2 -0.68 20 0.31 21 0.1 22 -0.15 23 -0.15 24 0.37 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 4 -0.81 49 0.4 5 -0.81 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 7 -0.57 8 -0.62 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 3 6 7 18 cation 3 6 8 17 cation 6 19 20 22 23 25 26 rings 6 21 27 28 29 30 31 rings 6 4 5 9 10 11 12 rings 6 6 8 17 18 19 20 rings 32 0 0 0 0 0 0 0 1 1