46920278 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 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 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 5 6 6 6 7 8 8 8 9 10 10 11 12 13 13 14 14 16 16 17 18 19 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 25 19 24 17 27 15 7 10 30 14 15 32 9 9 12 13 11 11 15 28 16 18 29 19 20 17 31 18 33 21 22 34 23 35 23 36 37 26 38 39 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 -3.3133 4.786 -7.3899 1.6346 0.1521 2.7334 -1.134 -3.2397 -1.8016 0.3176 -0.9484 -3.9531 -3.921 4.101 1.5804 -5.3478 -6.0292 -5.3157 5.1 4.4445 6.4424 5.787 6.786 5.717 -4.1321 4.9656 -8.0221 -1.2131 -3.3827 0.8604 -5.966 2.5948 -5.7809 3.7338 7.2528 6.056 7.8309 6.4353 6.2528 -4.7252 -4.7464 -3.4588 4.2331 4.4073 5.6516 -9.103 -7.7998 -7.7782 -1.2436 1.7422 0.2356 -2.2245 1.0121 -0.1759 1.399 0.2395 0.254 -0.3284 -0.8551 -0.5066 0.9842 -0.5387 -0.986 -0.5077 0.2373 0.9833 0.4281 -1.8782 0.0555 -2.2506 -1.2839 2.5351 -1.9712 3.6257 1.0187 -1.8926 1.5691 1.7272 -1.0633 0.8203 1.5829 -2.6863 0.7765 -3.2931 -1.5738 2.9831 1.9472 -2.7379 -1.3039 -2.4979 3.193 4.2501 4.2615 0.9014 2.0846 0.6528 -1.7162 -0.0202 0.2477 0.5265 0.0499 0.2066 0.0008 0.1745 0.167 0.2399 0.3213 -0.7638 1.1374 0.2747 0.3278 -0.7393 0.2234 1.1617 0.16 0.4588 0.2295 0.5285 0.4136 -0.7537 -2.6289 -1.4869 1.2593 0.4719 1.8799 -0.0551 -1.4362 0.0593 1.9366 0.551 0.1775 0.6724 0.4749 -0.0584 -1.5096 -2.1187 -3.243 -3.3134 -2.1764 -0.7814 -2.0536 1.1303 1.1406 2.2625 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBF25600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.9593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18273213088811000459 10638233 991 18410860975046122072 10906281 52 18200888335054299719 10951579 204 15050916116691197361 11315181 36 17918272052673654987 11374522 174 17172666997041313084 11524674 6 15267334128974121391 12166972 35 18340485578818380064 12236239 1 18342737416832907915 12616971 3 18411696582529234198 13533116 47 18408323298536597132 14251764 18 18131911551407198851 14856354 85 17561362902995815559 15183329 4 17274829068410884048 15419008 47 16370722625674720764 1577012 14 18342173405980392716 15799311 1 17346605187635813486 15840311 113 18333736823016601901 16120349 18 18335138700658572393 17844677 252 18261676974136719460 20157964 124 18334295375424236442 21033648 29 16298375877406022038 21267235 1 18337112255395245882 21781055 127 16558211349471491561 23035841 295 17989201534464293147 23081809 10 18272928357884907270 23516275 137 17845393066851747887 23522609 53 18200614573580870937 23559900 14 18259703420038044650 3004659 81 18201440255916638262 3610482 184 18200318843511973503 394071 54 17749391524702710036 397830 11 17169004437207386553 4015057 19 18261671579573328440 4073 2 18113904917539511058 4325135 7 18272650125919812774 44555599 121 18341059531724269929 58902169 19 18343018904699678876 59755656 520 18261108574228859691 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.23 21.91 2.53 1.33 6.59 1.48 0.86 3.64 -2.5 -5.44 1.03 1.96 -0.24 -4.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1115.781 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.8 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 3 40 22 33 31 38 4 27 34 10 26 20 43 2 11 42 18 13 37 24 16 17 5 39 12 7 15 36 19 14 23 8 35 1 9 32 41 21 6 25 30 29 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.36 10 -0.24 11 -0.15 12 0.08 13 -0.15 14 0.12 15 0.71 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.27 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.3 6 -0.55 7 -0.71 8 0.05 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 5 7 9 10 11 rings 6 14 19 20 21 22 23 rings 6 8 12 13 16 17 18 rings 27 0 0 0 0 0 0 0 1 7