16759786 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 61 62 63 16 8 8 8 8 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 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 2 2 3 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 15 15 15 17 17 18 18 19 20 20 21 22 22 23 23 23 25 25 26 28 29 31 32 32 33 33 33 34 34 34 35 35 35 36 36 37 38 38 38 31 37 24 33 24 27 34 28 35 26 27 30 38 30 14 19 23 16 18 26 16 21 14 15 16 17 20 39 18 40 41 19 22 24 42 25 21 27 30 28 43 44 45 46 29 47 31 29 48 32 36 49 50 51 52 53 54 55 56 57 58 37 59 60 61 62 63 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 13 14 15 16 17 1 1 14 10 20 13 39 2 1 18 11 15 24 42 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 51 52 53 54 55 56 57 58 59 60 61 62 63 -3.4488 -3.045 -3.2962 3.7325 -0.5461 -4.2117 4.4388 0.7437 2.8881 2.4846 -1.9309 -0.0505 0.2273 1.6559 -0.7043 -0.5481 0.5377 -2.1098 1.8557 2.1531 1.3133 -0.2827 3.7032 -2.8842 2.3635 -3.0569 3.5831 0.2347 1.5478 1.7686 -2.7873 -2.0424 -3.7706 5.0776 -1.8731 -2.0143 -2.7388 1.0323 1.6823 -0.608 -0.484 -2.6523 -1.2948 3.9679 3.5934 4.5367 3.3796 1.9401 -1.5455 -3.2466 -4.7861 -3.8296 5.0681 5.473 5.7061 -2.4693 -1.8753 -2.3469 -1.4895 -2.8839 1.8728 1.2474 0.1489 3.2447 -2.0754 0.1612 1.5222 -3.6814 0.172 0.6243 3.653 2.9556 -1.8317 -0.1091 1.3224 -1.0461 -0.7298 -1.7513 0.1866 -1.9315 -1.3174 -2.3914 0.6042 1.4777 -2.3532 -2.3166 -0.9631 -3.2994 0.5572 0.9059 -3.2513 -3.7245 2.7729 1.7393 1.845 -1.8792 1.8823 -3.1631 3.1795 4.0429 4.9666 -0.6948 -2.8434 -1.4186 -2.0625 -1.9715 -1.7349 -3.3611 -2.2472 -3.6727 -4.4298 1.0081 -1.1644 -1.5335 -2.8395 2.3665 2.5881 0.9883 -3.4686 -2.0771 -3.6025 3.4903 5.1044 5.4022 4.9299 5.5905 -0.456 3.2394 2.7191 2.038 -3.5158 0.0652 0.0244 -0.4002 -0.924 0.6982 0.4311 -0.0312 0.6775 1.2086 1.6609 0.3218 -0.5155 1.2322 -0.3974 0.6508 0.0525 -1.552 1.2902 2.4675 -1.3139 -0.1243 0.8413 -2.4857 -2.3653 -0.4878 -0.9339 -2.0879 4.4572 2.3694 -3.5836 -2.5862 -1.7943 -0.8901 2.3044 1.6554 2.6842 0.6416 -1.583 2.1792 1.6001 0.5838 -1.2361 -3.0938 -2.5628 5.0988 4.2414 4.9764 3.3495 1.6326 2.425 -2.7171 -3.7269 -4.4676 -3.48 -1.9371 -0.3412 -1.9622 -0.7303 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFBBEA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 144.5904 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.233 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 17906733605652757848 11445158 3 17771940196847059630 11578080 2 17680458583559176374 11582403 64 17831255516296806851 11763715 3 16517117191781053001 12156800 1 12193991626258583985 12160290 23 17410222024270516914 13140716 1 17751076023433945009 13149001 5 17831876650314494853 133893 2 17559405647401860007 14068700 675 17048758685304591514 14747281 78 17910966733593470836 15219462 58 17967808315063833338 15324884 4 18411699868559062592 17980427 26 16813156058816050363 20600515 1 17678748821371078158 21716022 299 15756070281652610367 22182313 1 18410016498981993002 23419403 2 18124339119535838103 3380486 145 18268975644307655200 3380486 77 11086793939842533756 3493558 16 17534378615644538574 376196 1 17976507577884582032 46194498 28 17910935969185516605 469060 322 17976802496351470139 57527452 28 16985992780027230645 9862522 239 18338784732486587312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 723.97 6.95 6.09 3.77 0.09 3.56 1.26 3.07 2.04 0.85 -2.69 -2.45 -5.03 5.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1588.556 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 397.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 13 8 12 4 3 9 11 7 6 10 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.08 10 -0.84 11 -0.42 12 -0.62 13 0.2 14 0.51 16 0.45 17 -0.14 18 0.36 19 0.1 2 -0.43 20 -0.12 21 0.19 22 -0.15 23 0.37 24 0.66 25 -0.15 26 0.71 27 0.71 28 0.08 29 -0.15 3 -0.57 30 0.71 31 -0.05 32 -0.15 33 0.28 34 0.28 35 0.28 36 -0.15 37 -0.11 38 0.28 4 -0.43 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 59 0.15 6 -0.57 60 0.15 7 -0.57 8 -0.43 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 cation 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 5 1 31 32 36 37 rings 5 10 13 14 17 19 rings 5 11 13 15 16 18 rings 6 12 13 14 16 20 21 rings 6 17 19 22 25 28 29 rings 38 3 3 0 0 0 0 0 1 1