53301259 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 8 8 8 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 1 1 1 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 12 12 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 11 24 11 13 6 13 17 6 7 10 11 8 26 9 27 28 9 14 15 12 16 13 20 19 29 18 30 21 31 32 33 34 19 23 35 22 36 22 37 38 39 40 41 25 42 43 44 45 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 6 10 7 11 2 1 6 4 5 8 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 2.5096 1.5093 1.4206 0.4814 0.3297 -0.2166 -0.8716 -1.677 -2.0462 0.7646 1.4977 1.0152 0.9765 -2.6187 -3.3511 0.9599 0.5984 -4.2994 -3.9354 1.3912 1.3357 1.5408 -5.7135 3.6887 4.7104 -0.152 -0.9246 -0.8972 -2.3571 -3.6214 0.8281 -0.3964 1.1785 1.1067 -4.6793 1.5845 1.4712 1.8345 -6.2968 -5.7723 -6.1741 3.4366 4.097 5.6267 4.9585 4.3081 -1.2478 -1.8085 0.901 -0.7742 -0.4696 -1.1532 -0.5733 -0.7726 -0.4594 0.9655 -1.2561 1.425 0.5074 -0.7546 -0.1273 1.8627 -1.7908 -0.0967 -0.407 2.7603 3.1877 3.6391 0.2652 -1.9632 -1.8597 -2.246 -1.5503 0.2052 -1.0033 0.103 1.5376 -2.1408 -2.6287 -1.4032 -0.3881 3.1337 3.863 4.6692 -0.6387 0.9219 0.8031 -3.0151 -1.5291 -2.3975 -0.8117 -2.2721 0.4653 2.4707 -2.9639 -1.6663 0.8441 -0.4453 1.837 -0.4004 0.9129 0.5815 1.379 -0.721 -1.8867 -1.4171 1.2378 1.649 -2.7063 0.2153 -1.1031 -0.9427 1.4247 0.1275 0.5256 0.8473 -0.265 -0.3411 2.3325 2.6031 -2.4391 2.2634 2.678 -2.9911 -2.308 -3.5928 -1.896 -1.9452 2.2644 -0.0511 0.7271 1.4003 -0.31 1.0218 1.7668 -0.0065 -0.4633 -1.1963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D500B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17102609371207892889 10863032 1 18054778757017385255 10948715 1 17911517919573140117 11578080 2 17607275278418900033 11582403 64 17627224898971727256 11640471 11 17838030947755676193 12788726 201 18046620114915909362 13132413 78 18189898608480467784 13134695 92 18409444778135835724 13149001 5 18187938321225027898 133893 2 17611986703182219334 14817 1 8136953831629009626 14955137 171 18410302375826084531 15163728 17 17756158034670415333 15238133 3 18191886526184020929 16945 1 18189597466853439320 17980427 23 17203027660766655617 1813 80 18271530784380753382 18981168 100 17896894350889359961 20600515 1 18189068494555627830 21330990 113 17274259414472488302 21756936 100 17325208923172027324 23175994 123 18188495674682717507 23352939 185 17458920223451509742 23419403 2 18189593013294587700 23559900 14 16877947153058955611 238 59 17343249572858583061 5895379 119 17559128592236907601 6823239 73 16153713141525119785 9981440 41 17548966114992487456 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.9 6.8 3.03 2.41 7.7 3.11 0.83 -2.56 -1.15 -3.82 0.05 -0.94 -0.63 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.783 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.7 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 4 7 9 3 8 2 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.43 10 -0.14 11 0.66 12 0.09 13 0.54 14 -0.15 15 -0.15 16 -0.15 17 0.3 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.66 5 0.2 6 0.44 7 0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 5 5 6 7 8 9 rings 6 10 12 16 20 21 22 rings 6 4 5 6 10 12 13 rings 6 8 9 14 15 18 19 rings 25 2 2 0 0 0 0 0 1 1