60193932 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 8 8 8 8 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 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 16 16 17 17 18 18 18 19 19 21 21 22 23 23 24 24 25 26 26 27 27 28 28 28 30 30 30 31 31 31 32 32 32 20 23 57 25 29 32 9 13 20 16 17 25 14 22 49 9 10 11 12 33 34 14 21 16 35 36 17 37 38 14 23 39 18 19 20 40 41 42 43 44 19 45 46 47 48 22 24 26 50 51 27 52 28 29 53 29 54 30 55 56 31 58 59 60 61 62 63 64 65 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 5 23 14 39 2 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 -0.9848 -3.813 4.5657 -4.4212 -0.4741 3.2006 -3.2535 0.4285 0.523 -1.0429 1.1801 1.0913 -1.9 -2.048 1.2796 2.6965 2.6152 1.632 1.8882 -0.1594 -1.6829 -3.0625 -2.4014 -1.2366 4.1584 -4.0061 -2.1683 4.7112 -3.5333 5.7378 6.2862 -5.8065 0.3184 1.5319 0.8095 0.9831 0.8499 0.675 -2.4835 1.9148 3.1588 2.9763 2.9261 3.0132 2.4894 0.8458 1.2587 2.9152 -4.1538 -2.1113 -2.0138 -0.1778 -5.0536 -1.8125 5.1811 3.8873 -4.1112 6.5751 5.2939 5.4845 7.0215 6.7768 -6.0678 -6.1124 -6.3673 4.5978 2.9975 -1.7337 -4.4657 2.6888 -0.6054 0.2388 0.3082 1.8097 -0.0771 -0.56 0.1258 2.3534 0.8725 4.2601 -0.3691 0.256 5.7056 5.0437 3.8675 -1.3488 -1.1159 2.9111 -2.6783 -1.5552 -2.1387 -3.7113 -2.4046 -3.4438 -3.3862 -4.3159 -4.1267 1.8864 2.1991 -0.3462 -1.6227 -0.8728 0.8398 2.7989 3.5559 -1.0346 0.6513 1.2833 0.0069 5.9355 6.4492 5.3256 4.826 0.6982 2.2828 3.9215 -2.9178 -1.8637 -4.7309 -1.7556 -2.9555 3.3578 -2.8423 -4.0012 -4.9121 -5.0024 -3.7466 -3.4789 -3.7014 -5.0584 1.1743 -1.5528 1.5948 0.4995 -0.0609 0.0912 -0.0941 -0.2564 -0.7149 -0.1717 -1.3056 1.1383 -0.2745 -0.1946 0.7126 -1.2649 1.1166 0.909 -0.4131 0.6313 0.0152 0.0401 -1.6061 0.1848 0.4439 0.1959 0.3428 -0.6727 0.3435 -0.1347 -1.2081 0.4914 -1.7913 -0.5773 -2.3163 -1.134 1.5267 1.8599 0.5419 1.2411 -1.996 -1.5486 0.9011 2.1057 1.5304 0.9482 -1.2482 -0.6796 -0.0891 -2.4556 -1.7759 0.205 0.2009 0.4694 -1.4196 -1.1398 -2.4053 0.3203 0.6582 -1.6555 -0.7769 -2.004 1.335 -0.4705 0.6201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C8C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.5853 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.072 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 18337667637448084269 10411042 1 18411142458512884855 107951 10 17478892684676846950 10940486 97 17902812773401031270 1100329 8 18410856525887420841 11763715 3 18193304986419967172 12107183 9 18269855223861713779 12160290 23 17900291648297674559 12788726 201 18192176835676110398 13140716 1 18412546500458683009 13911987 19 17829319186416767557 13955234 65 17764881577331529403 14790565 3 16969709884835852394 14856354 85 18053671279021977862 14863182 85 17396703554508165245 14866123 147 18195813955442523211 15042514 8 18409735019499837943 15324884 4 18057015017929771464 15361156 5 18129653081636157414 15420108 30 17042876362082838114 15775530 1 18264755731470441053 15927050 60 17045139693572372735 16728300 4 17539645448214695504 19311894 1 18266742389471670427 19958102 18 17688873034773431726 20600515 1 18200315407507234672 20775438 99 17834633401328637941 21133410 32 16228332670961153474 21703447 108 18191575565713400307 22956985 138 18191013715677918680 23559900 14 18339073895112074007 283562 15 17692523412549810333 4409770 3 18190462654172464271 469060 322 17908436753301902209 5385378 56 17762627587437639203 6700243 42 17627270855685986158 70251023 43 18263651834300890355 79837 15 17834397817671458170 9981440 41 17543913399459164144 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 620.12 10.16 8.86 1.21 3.73 7.09 -0.14 -19.93 -0.32 2.7 0.9 0.53 0.46 2.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1329.803 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 341.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 20 7 3 17 14 8 25 26 4 6 27 12 5 15 22 29 31 18 28 2 23 24 19 30 21 16 10 32 13 11 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 -0.1 16 0.3 17 0.3 18 -0.2 19 -0.2 2 -0.68 20 0.63 22 -0.15 23 0.28 24 -0.15 25 0.57 26 -0.15 27 -0.15 28 0.06 29 0.08 3 -0.57 32 0.28 4 -0.36 40 0.1 45 0.1 46 0.1 47 0.1 48 0.1 49 0.27 5 -0.66 52 0.15 53 0.15 54 0.15 57 0.4 6 -0.66 7 0.03 8 0.18 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 5 7 10 14 21 22 rings 6 21 22 24 26 27 29 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 16 17 rings 32 1 1 0 0 0 0 0 1 1