1276569 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 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 11 14 15 8 9 17 12 14 15 14 16 17 26 8 10 13 18 10 19 28 13 15 16 20 29 21 22 30 31 32 33 34 35 23 36 24 37 25 38 24 39 40 27 41 27 42 43 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 11 1 15 13 29 7 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 2.5803 0.8675 -3.0426 2.913 4.8662 -5.233 -1.2206 -2.0514 -2.8312 -1.6872 1.2065 3.8118 -0.0402 3.5918 1.558 5.0266 -4.1075 -2.0085 -3.7303 3.7009 6.1905 -3.9263 4.8723 6.0952 -4.9876 -6.2428 -6.1715 -1.2553 -0.2218 -2.9408 -1.85 -1.1952 -3.7401 -4.7543 -3.4009 2.7539 7.1467 -2.9994 4.8285 6.9877 -4.8923 -7.144 -7.0117 -2.7423 0.4531 -0.3909 -0.3039 -1.1544 -0.2184 -1.6055 -0.8872 -0.7975 -1.5644 -1.8319 0.7161 -2.2989 -1.3729 -0.445 0.1577 0.4078 -0.6177 -0.4267 2.03 0.9452 1.7757 2.7941 2.2637 2.566 0.5824 1.9658 -2.0314 -3.3279 -0.9255 0.4485 -1.1625 0.6574 -0.764 -0.8882 2.4468 0.5436 2.2371 3.8216 2.8832 3.6476 0.0655 2.562 -0.8142 0.5899 0.3093 -0.0615 -0.7258 -0.5111 0.3034 -0.4964 1.6009 1.62 -0.2424 0.1062 -0.1575 -0.5516 0.1542 -0.317 -0.1196 -1.9529 2.7156 0.5682 -0.2789 -0.1098 0.5971 0.1818 -0.5371 -0.9198 -0.9513 2.4949 -0.4664 -2.4379 -2.1454 -2.4428 2.868 2.5252 3.6527 0.8918 -0.5992 0.2147 0.9502 0.2163 -0.5472 -1.2327 -1.2883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00137A9900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.2414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.958 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17764872395251275830 10763959 59 18409174311904097068 12236239 1 17275389776518054855 12403259 118 17749678509541582278 12403259 415 18335995223931237770 12422481 6 14201667637537441387 12633257 1 16081372976803268959 12769317 202 18273212002326478824 13103583 49 15213303066359163690 13402501 40 18408037407600484685 13690498 29 17201341100752176711 13878862 14 18337654344486477348 13911987 19 17346876741965615983 13941219 33 8142085364692912953 14251751 18 11024107659332670121 14341114 328 15719399446803873894 14556957 393 16988848237727009833 14739800 52 17968365750378745873 14848178 96 18059014007700200816 14950920 106 12685104665620296405 15003188 100 18413106169078338813 15183329 4 17703793604339270473 15510800 12 11671195567518339413 16989378 47 16127274186260820894 18608769 82 18338799035223808451 20511986 3 17774990324418557614 20554085 129 17022614253059082065 20715895 44 18412259545816093072 21033648 144 18342749545319749299 21033648 29 18041005050254880026 21315763 76 18060138743549398424 22122407 14 18269000790934634041 23569914 2 17538232416432179333 2838139 119 18337947875452380701 2916195 48 18333167263166183079 335352 9 18342460344836051102 34797466 226 18130507427866766663 465052 167 7997970193780881128 474 4 18201725084978249874 5104073 3 17603585205458019699 59682541 35 18113629980642286769 7237137 82 17274249673634335111 9981440 41 17967818228459606939 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.7 15.98 2.94 1.44 0.54 0.69 0.71 12.65 -2.58 1.83 -0.21 -2.01 -0.4 2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1197.962 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 2 8 3 4 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.16 10 -0.15 11 0.12 12 -0.15 13 -0.1 14 0.24 15 0.56 16 0.23 17 0.29 18 0.18 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.15 29 0.15 3 0.33 36 0.15 37 0.15 38 0.15 39 0.15 4 0.29 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.62 7 -0.05 8 -0.33 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 6 acceptor 5 1 4 11 14 15 rings 5 3 7 8 9 10 rings 5 4 5 12 14 16 rings 6 12 16 20 21 23 24 rings 6 6 17 22 25 26 27 rings 27 0 0 0 1 1 0 0 1 1