72706057 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 15 9 9 8 8 8 8 8 8 7 7 7 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 4 5 6 7 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 19 20 21 22 24 24 25 25 25 26 26 26 27 27 27 28 6 7 8 23 23 23 16 22 49 50 28 13 22 32 16 25 37 24 46 47 14 16 29 15 30 31 17 18 20 33 21 34 20 21 23 35 36 24 26 38 27 28 39 40 41 42 43 44 45 48 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 10 14 16 29 1 1 24 12 26 22 38 2 1 25 11 27 28 39 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 -5.1881 -5.3134 -4.9993 4.1875 2.0092 -6.7388 -4.5354 -4.9707 6.4557 1.771 3.7391 0.2171 1.9058 1.1566 -0.3265 3.3956 -1.1847 -0.8388 -3.0676 -2.5552 -2.2095 1.8345 -4.5325 1.647 5.0949 2.3824 5.306 5.358 1.5214 1.5562 1.3287 1.6781 -0.7979 -0.1798 -3.2127 -2.5948 3.0001 2.0485 5.7771 1.9933 2.2909 3.449 4.6531 6.3396 5.0877 -0.252 0.0689 4.4979 -7.3228 -4.7228 -0.0125 -0.5441 -2.2152 0.3472 2.344 -0.4623 -0.6725 1.4653 -3.225 1.5418 -1.094 4.2265 0.1416 -0.7497 -0.8115 -0.1825 0.1126 -1.7927 -0.9259 0.0553 -1.85 2.5418 -0.9854 3.9299 -1.5353 4.9698 -1.9312 -2.686 -0.0154 -1.7725 -0.4125 1.805 0.8826 -2.516 0.7833 -2.6172 -1.5293 3.95 -0.7227 5.0214 5.9667 4.7279 -2.7646 -2.2489 -1.0931 3.5769 5.1569 -3.0578 -0.0195 -0.2676 1.0214 -1.3255 0.033 -1.1502 1.4924 1.1146 2.3456 0.8827 -0.2113 -0.6719 0.615 -0.3397 -0.3584 -1.3557 -1.0832 -0.3735 -1.6791 -0.2344 -0.5778 -1.4266 0.0183 0.2917 -0.3052 -0.3076 0.8509 0.5282 2.2998 -0.0937 0.6577 -1.3206 -2.3869 -1.6489 -2.3412 0.2385 -1.8942 0.6845 1.16 -1.3273 0.5764 1.5517 0.083 0.595 2.5834 2.4726 2.9701 -0.9702 -0.7288 -0.6779 1.7665 3.2191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0455680900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 16.4329 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.935 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17689687802727629112 11405975 8 18340206418169820855 11456790 92 18339657650862816393 11545043 162 17603578621826789039 11646440 116 18335979775519742074 12107183 9 18341900667056865489 12166972 35 18273493489787346675 12403259 118 17917996092413918087 12403260 363 18201151157125103311 12422481 6 17917426467522260096 12516196 113 18410287004829040022 12633257 1 18413393154688247583 12788726 201 18263356985576683106 13533116 47 18262799713126973799 13590594 115 18411140190822588576 13673619 4 17821728316698489654 13782708 43 17821443556156641515 14466204 15 18340769226315078737 14739800 52 17344338110438840416 14849402 71 18338804532043481776 14866123 147 17401757533168262574 14950920 106 18193299544765144387 14955137 171 18410294688124722886 15042514 8 18123751959484895508 15420108 30 17557125510069033140 15842332 3 17557125505040596574 17868525 174 18411979182592528744 18785283 64 18339077223932982404 21033648 29 17604695794618770253 22849341 161 18412549795073138896 23516275 137 13913731819102447233 23559900 14 18337101375641750463 249057 25 17775002432158043151 345986 75 17970332738326928906 437815 12 18334575715965624134 4409770 3 17903066742569018652 474 4 18200038490102085773 5104073 3 18267872851446119275 513202 73 18053107220740744290 6086070 43 18265314176144827229 621550 5 17967809423417928068 79837 15 17332234309284895920 9841814 1 18411420644081892196 9981440 41 17473813408918170176 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 515.37 14.31 4.68 1.62 6.16 7.8 -0.57 -12.12 -5.87 -7.15 -0.76 0.4 -0.38 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1041.198 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 303.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 10 3 13 11 22 5 7 4 6 19 17 31 8 26 34 23 12 28 33 32 15 27 14 21 35 9 2 24 20 25 16 36 18 29 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 1.24 10 -0.73 11 -0.73 12 -0.99 13 0.36 14 0.14 15 -0.14 16 0.57 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 0.57 23 0.82 24 0.33 25 0.36 28 0.45 3 -0.34 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 46 0.36 47 0.36 48 0.06 49 0.5 5 -0.57 50 0.5 6 -0.77 7 -0.77 8 -0.7 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 10 donor 1 11 donor 1 12 cation 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 6 7 8 anion 6 15 17 18 19 20 21 rings 28 3 3 0 0 0 0 0 1 8