5289342 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 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 22 23 24 24 15 47 15 48 7 8 27 7 11 28 7 12 29 24 49 50 25 9 10 26 13 14 30 31 32 15 33 34 16 17 19 35 20 36 37 21 38 22 39 21 22 24 23 42 23 43 40 41 44 45 46 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 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 7 3 4 5 25 3 1 8 3 9 10 26 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 -3.3473 -2.8906 1.2179 -0.6354 -0.8793 -3.098 -0.0267 2.0947 3.3719 2.3815 -1.7029 -1.6052 3.909 3.9692 -2.3316 -2.3848 -1.5861 -3.084 5.0842 5.1443 -3.1172 -2.3185 5.7018 -3.8669 0.3092 1.5769 0.9709 0.0941 -0.9384 3.1961 1.5285 2.7052 -2.4878 -1.3302 3.4623 3.5443 -1.5806 -2.422 -1.0213 -3.7084 -2.2864 5.521 5.6258 6.6175 -4.7809 -4.2032 -3.4786 -2.9473 -2.2529 -2.7932 -4.8747 -3.3785 -0.9691 -2.4028 -0.4846 5.0661 -1.438 -0.2471 0.191 -1.1083 -3.1849 0.5627 -0.6073 1.3785 -4.1381 1.4015 0.8195 2.6932 -0.204 1.7819 2.4566 1.8746 0.9905 3.8214 -2.1259 0.6637 -0.3743 -3.0279 -0.6131 -0.6705 -1.1779 -2.1202 -2.5185 -3.7606 -1.5513 2.0004 -4.832 1.2317 0.2036 3.0881 2.0473 -0.8221 2.7116 1.3039 3.9895 3.5685 -5.6986 -3.9672 4.9285 5.3223 0.0411 1.7762 0.0196 0.3082 -1.3853 0.8848 -0.6462 -0.8923 -0.2036 -2.1244 -0.3003 -0.8455 0.7898 -0.5848 0.7126 -1.6653 0.5392 0.253 1.424 0.0492 -1.1214 1.0832 1.0535 0.8347 -1.4287 -1.2218 0.8082 0.6505 -2.3903 -2.7151 -2.8065 -1.8517 -0.6789 -1.1565 1.0865 -1.3673 1.1085 -2.7392 1.2308 -1.7793 2.1559 2.2029 -0.2397 1.5463 0.2529 1.8473 0.5403 2.5478 1.4376 -0.0534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050B57E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 60.6914 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.267 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16773221895585831736 11552529 35 18334851766540766090 11595378 159 18116728485164619554 12107183 9 18119232988480692642 12160290 23 18041861570171938583 12293681 160 18122591012829287751 12788726 201 18046073910902896150 12930653 34 18410006667881779238 13004483 165 18119810471854662051 13955234 65 17546176199427542041 14178342 30 18334577962576483022 14468879 13 17775281647290866556 14565420 104 18053389795297538001 14955137 171 17400929596032329427 15142526 21 18197219140066698825 15775530 1 18270133339562381014 17980427 26 17836353861610136375 19784866 34 18125716786415753409 20238998 120 18051693545197819735 20600515 1 17695370439048796390 21120745 212 18047490085852633901 21304303 282 18192683740532968383 21401589 2 18272931587690115513 22182313 1 17917445245652100158 22182937 141 18411698803043390708 22956985 138 16315550571387227274 235170 7 14333114261740471956 23558518 356 18340765944965853135 23845131 108 18191872219684601745 283562 15 18189891096846898594 376196 1 17772179821783386932 394222 165 17696183708833906003 474 4 18198337351770955052 5171179 24 17620174869633466895 633830 44 17913205365026578141 7288768 16 18341327777953353437 79837 15 18336546019248179891 81228 2 18117298014786606711 9981440 41 17845355713926414558 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 462.25 10.35 5.98 1.56 13.84 3.85 0.31 -7.67 -3.34 -12.2 -2.38 0.04 0.11 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 950.731 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 263.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 70 35 57 44 56 34 21 24 61 17 45 36 53 29 12 18 65 60 20 72 54 19 67 41 51 13 69 46 37 23 38 27 42 30 25 43 50 71 5 11 52 15 16 26 48 22 63 31 33 6 32 49 28 39 9 47 64 66 10 68 58 2 59 3 62 40 14 8 4 7 55 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.68 11 0.27 12 0.1 13 -0.15 14 -0.15 15 0.56 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.41 27 0.36 28 0.36 29 0.4 3 -0.9 35 0.15 36 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.4 48 0.4 49 0.36 5 -0.87 50 0.36 6 -0.99 7 0.91 8 0.41 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 12 16 17 18 21 22 rings 6 9 13 14 19 20 23 rings 24 2 1 1 0 0 0 0 1 1