180423 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 8 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 4 8 12 17 12 19 17 19 23 30 60 30 9 10 12 11 15 31 13 14 32 16 20 33 34 16 35 36 19 21 37 18 38 39 40 41 18 22 42 43 44 45 46 47 48 49 50 51 52 53 24 54 55 25 26 27 56 28 57 29 58 29 59 30 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 1 1 1 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 8 1 9 10 12 3 1 9 8 15 11 31 2 1 10 8 13 14 32 1 1 11 9 16 20 33 1 1 12 2 3 8 34 1 1 14 10 21 19 37 2 1 17 2 4 18 22 1 1 19 3 14 5 44 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 2.9646 1.728 0.8666 2.4292 -1.0776 -7.3246 -8.1138 2.7569 4.0845 2.5698 5.1884 1.4544 3.6174 1.1094 4.7586 5.0063 2.4539 3.8718 0.2578 5.3363 0.5638 1.7406 -1.8538 -3.2469 -4.2093 -3.5627 -5.5044 -4.8577 -5.8285 -7.179 3.8369 2.7583 6.1691 0.7021 3.6528 3.358 1.062 5.6123 5.1892 5.1974 5.7687 4.3645 3.8315 0.2176 6.1853 4.4571 5.5342 1.164 0.546 -0.4573 0.7047 2.2252 1.7024 -1.8763 -1.4249 -3.9667 -2.813 -6.2461 -5.0665 -8.2384 0.6125 1.7698 -0.4263 2.0014 -1.2295 1.6484 -0.4489 -0.0697 0.1437 -1.5991 -0.9436 0.4937 -2.2062 -2.0202 1.5124 -1.6099 2.5368 2.7414 -1.5288 -1.9747 -1.6173 3.8891 -0.7829 -0.4839 -1.4872 0.7928 -1.2102 1.0699 0.0683 0.3583 0.0931 -2.0431 -0.4477 0.6835 -3.2904 -2.0628 -3.1187 1.6392 1.5076 -0.8525 -2.3829 3.5582 3.0338 -2.3517 -2.6372 -2.6072 -1.4724 -2.0552 -0.5361 -1.9902 3.7543 4.5592 4.3775 -1.553 0.1241 -2.487 1.5791 -2.0044 2.0785 1.8334 1.4444 -0.9373 -1.3028 1.3814 -0.2058 0.8992 0.518 0.1947 -0.6339 0.3704 -0.3256 -0.3938 1.2978 0.6224 -0.3604 1.0504 0.0394 -0.4847 -0.5948 -1.4526 1.997 0.1123 -1.309 -0.8386 -0.8569 -0.3878 -0.4188 0.0504 0.0349 0.4901 -1.7026 -0.616 -0.2925 0.3827 1.1342 2.352 0.6091 -1.0396 0.6507 1.8223 1.2064 0.0578 -1.5421 -1.3199 -1.2502 -1.5851 -2.4057 2.8003 2.1492 2.1321 0.446 0.8305 -0.8674 -2.0903 -1.752 -1.2061 -0.369 -0.4386 0.3958 1.2046 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002C0C700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.3777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.93 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15666434511279339586 10165383 225 17676212398944927086 10366900 7 17603583019678153435 10411042 1 18047467830187109386 10483366 6 18262251027372230260 10675989 125 18265898141390136492 11578080 2 17605290669053338198 12107698 1 18410009901870223145 12166972 35 18131070420178984601 12236239 1 18343864433383891911 12403259 415 17749379369796939223 12596602 18 18334014995864802651 12616971 3 18272926142362297287 12778500 126 18412830161748041645 13533116 47 17968093097597384747 13782708 43 17168416065617132443 13785724 45 18053666876116873646 13878862 14 18191277495373572149 13899415 154 18334861576362316046 14341114 176 18335421270619380511 14849402 71 18334296508578762532 14955137 171 18340769247795638398 15183329 4 17561093500665810511 15238133 3 17704068491268614043 15348495 7 18259988206408186227 15420108 30 17698981193338943136 15475509 35 16154252941451718866 15475509 8 18200324216996465870 1577012 14 18130786793798062109 1601671 61 18342451496544258942 18335252 114 18343014472383457413 18365409 1 8213265547993336592 20691752 17 17314490691135812566 21033648 144 18189040049087291431 21033648 29 17459196333507542578 21503847 285 18410007749685263406 22033318 11 18054523408812215913 22122407 14 18340781377342328521 221357 26 18408885118216962748 22956985 138 13697802084813583081 23559900 14 17846500288509433095 24771293 8 18200010968146819000 249057 3 18272932717303625951 3004659 81 18201720643696794161 3178227 256 18186796964031391746 3411729 13 18339076120691194988 350125 39 18410292493301125517 3680242 22 18341618114096403393 4073 2 18043253637644037491 4093350 32 17989207058177130486 4144715 1 18339653265316318095 474 4 18190172567369717141 5104073 3 18334572495051421443 513532 50 17988930020028386940 57724786 102 18337389452020274461 5776283 40 18118979228712516092 5895379 119 17274557429120342880 70251023 43 18052261696547268106 9981440 41 17404286895106178968 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.3 16.94 3.11 1.31 35.56 2.52 -0.22 -0.06 -1.3 -4.09 -0.38 -0.72 -0.48 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.199 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 4 6 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.28 12 0.56 17 0.56 19 0.56 2 -0.56 23 0.42 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.56 30 0.63 4 -0.28 5 -0.56 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.5 7 -0.57 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 30 anion 6 24 25 26 27 28 29 rings 6 3 8 10 12 14 19 rings 6 8 9 10 11 13 16 rings 9 1 2 4 8 9 12 15 17 18 rings 30 8 7 1 0 0 0 0 1 1