71571536 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 64 65 66 67 68 69 70 71 72 73 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 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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 16 16 17 17 18 18 19 19 20 20 20 20 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 30 31 31 32 32 33 33 34 34 35 35 36 36 37 38 38 38 39 39 39 40 13 15 17 65 29 11 12 42 12 30 15 30 21 29 56 24 38 39 10 13 14 12 15 16 17 41 18 19 22 25 26 43 44 31 32 21 45 23 24 46 47 27 28 48 29 49 50 51 52 33 53 34 54 28 55 57 58 35 59 36 60 37 61 37 62 40 63 40 64 66 67 68 69 70 71 72 73 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 11 4 16 17 41 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 64 65 66 67 68 69 70 71 72 73 3.4313 0.0918 -2.5998 1.8633 3.3375 4.1997 -2.3999 -7.6298 2.1327 2.6895 1.7783 2.6356 2.6138 1.244 3.4809 0.8218 1.3681 2.4434 -0.1365 -5.3857 -0.9993 1.7616 -4.5872 -6.8872 1.0372 -0.2752 -0.4818 0.8987 -3.083 4.0658 3.5493 1.1722 0.1558 -1.1568 3.384 1.0067 -0.9413 -7.7608 -8.9513 2.1127 2.7718 1.3172 2.0856 1.2999 -0.4793 -5.1252 -5.0839 2.8352 -4.8543 -4.8267 -7.2052 -7.0735 1.8873 -0.4851 -1.143 -2.9572 1.3016 4.6161 4.5472 0.2981 0.3231 -2.0133 4.2449 0.0173 -0.1344 -1.6282 -8.3095 -6.7859 -8.2949 -9.5535 -9.5008 -8.8592 1.9841 -1.471 3.1172 -0.8788 2.1435 2.5056 0.6901 -1.2548 -0.8444 -0.9054 0.2799 3.5378 1.6448 -1.9386 -1.0965 -0.1149 4.2155 3.7148 -3.3668 -1.0812 -0.9258 -1.2685 -1.2992 -1.1258 -1.0299 5.5404 3.5158 -1.4712 -1.4866 -1.0676 1.9817 -4.2004 -3.9181 6.1655 4.1408 -5.5854 -5.3033 5.4656 0.5794 -1.4676 -6.1368 3.9947 1.4854 3.225 4.7746 -0.9151 0.0514 -1.6786 -1.3137 -0.3508 -2.1013 -0.3229 -2.0352 6.0967 2.4891 -1.6185 -1.3998 -1.6442 2.6986 -3.7877 -3.2889 7.1973 3.5974 -6.2346 -5.7327 3.2424 5.9527 0.7112 1.0527 1.1301 -1.0406 -1.3456 -2.5466 -7.2153 -1.7136 2.8201 -0.4829 0.8354 -1.0023 -2.3779 1.8269 -1.4117 0.0366 -0.5015 1.1516 -0.2295 -0.7341 1.1485 -1.5756 0.1949 2.616 -0.7276 0.9489 -0.4303 2.0285 2.4278 0.8568 -0.1707 -0.1845 -0.3076 3.3079 3.5075 0.6285 -2.0143 -0.5617 -0.8874 -1.0664 -1.1897 -0.5554 -0.8811 -1.5691 -1.726 -1.32 -0.7151 1.0479 1.3772 3.2831 2.8834 -0.0634 -0.8528 -1.1703 2.6007 1.5853 1.2971 0.6065 0.2308 0.2013 -0.0206 4.158 2.6662 4.5037 -2.6141 -0.4334 -1.0334 -1.3614 -1.5778 -0.4257 -1.0087 3.7574 -2.2549 -2.6659 -1.8775 -0.9429 -0.5099 -2.2602 -1.1522 -0.7107 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0444185000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.3646 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.099 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11093857 51 18265059222064414821 11578080 2 17411624598145681010 13636023 20 18059868228886316478 13911987 19 17905087877522855966 14537116 161 18336254675412842341 15082195 135 18341888641481486267 15484559 13 18340771545408190574 15950262 2 16011304511211647012 18365409 1 17400647017280133509 19311894 1 17397548602039568222 21133410 38 18056504930666652913 21968339 14 18409730676966031367 376196 1 17826513559149212867 4066623 53 18335417937355948228 5109719 28 17753890821347421209 5951187 136 18044082678286431393 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 780.67 12.22 10.11 2.79 43.77 6.49 -2.57 -12.6 10.02 -8.24 3.6 -0.74 0.33 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1699.512 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 423.4 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 32 23 3 17 48 21 51 55 6 11 31 36 33 40 14 43 37 8 16 5 4 53 18 27 47 24 20 30 7 15 22 13 46 12 44 26 50 41 52 28 2 42 49 10 9 35 29 34 45 39 38 54 19 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.28 11 0.51 12 0.41 13 0.09 14 0.05 15 0.4 16 -0.14 17 0.28 18 0.05 19 -0.15 2 -0.68 21 0.12 22 -0.15 23 0.06 24 0.27 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.47 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.27 39 0.27 4 -0.87 40 -0.15 42 0.4 45 0.15 48 0.15 5 -0.62 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.4 66 0.15 7 -0.55 73 0.15 8 -0.81 9 -0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 7 donor 1 8 cation 3 5 6 30 cation 5 1 9 10 13 15 rings 6 14 19 21 22 27 28 rings 6 16 25 26 33 34 37 rings 6 18 31 32 35 36 40 rings 6 5 6 10 12 15 30 rings 40 1 1 0 0 0 0 0 1 12