9823820 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 17 8 8 8 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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 16 16 17 17 17 18 18 19 20 21 22 23 23 24 24 25 26 27 27 28 30 30 30 15 13 18 19 25 30 29 10 13 36 13 14 37 20 28 29 48 49 11 12 31 12 32 33 34 35 15 16 21 22 38 19 20 23 21 22 27 26 39 40 24 41 25 29 26 42 28 43 44 45 46 47 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 49 -2.0471 -5.7296 0.7053 6.4907 4.6138 -6.6258 -4.337 3.2238 5.6047 -7.9936 -8.8057 -9.107 -5.567 -3.0559 -1.9258 -2.9219 2.7926 -0.5479 1.5509 3.6085 -0.6618 -1.658 3.2258 4.4642 5.273 4.8419 1.1518 2.0179 4.8907 6.5285 -8.1667 -8.356 -9.5019 -10.0071 -8.8602 -6.4253 -4.3794 -3.7385 0.2141 -1.5537 2.5989 5.4893 0.2035 1.7609 7.5512 6.2532 5.8611 5.9209 5.8334 0.9213 0.077 -0.6121 0.5341 3.2397 0.8009 0.5259 -2.9144 2.375 0.7972 -0.4569 0.6663 0.4311 0.2462 0.39 -0.1866 -0.85 -0.3271 -1.3506 -1.677 0.1012 -0.4756 0.4363 0.9087 0.0996 -1.1793 -2.6251 -3.3599 2.2454 1.2186 1.473 -1.3534 -0.6342 1.2437 0.5216 1.0937 0.8371 -0.326 0.2351 -0.8127 1.0774 -1.8004 -3.0495 -4.3637 1.5666 0.5386 2.0853 3.2836 1.5753 -2.4341 1.3676 1.542 -0.9293 -0.0123 -0.6345 -0.4745 -0.8142 1.8664 -0.2017 -0.2419 -1.1903 0.2021 0.0103 -0.7947 1.3295 0.352 1.0307 0.7662 -0.4482 -0.2804 1.8438 0.7153 0.2901 -0.4981 -0.8593 0.3906 -0.3933 0.6798 -2.1796 0.6299 -0.651 0.5685 -1.0183 -2.235 -1.5862 -1.4419 2.022 -0.9095 2.8709 1.3323 -1.4768 0.7017 -0.7154 -2.3481 -2.992 -2.177 2.1885 2.4482 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095E64C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.6562 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15502375630169344761 10165383 225 18334298678422918550 10299344 5 17489586745680916283 10411042 1 17908424654980330846 10693767 8 17344365367309012558 11181472 205 11097854039170966495 11211813 74 18261670382037296549 11408170 132 18059569136814146929 11719270 70 14707206591994931209 11991303 11 17203313517385495333 12236239 1 17275108288508509323 12730499 353 18409455773711309570 13165053 68 18054220206097322087 13685833 64 10735879465140226528 14117953 113 18411704318435961708 150020 25 18335145289048798631 15183329 4 15769777966124853601 173720 79 14418136197454541595 18365409 1 18338799052314598447 20157964 124 18413670209948074537 20554085 129 16805319994453967841 20771845 171 17060063627263799989 21033648 29 18115306804224817344 21049683 118 18188475987006639154 21150785 3 18413107247985463959 21267235 1 14836402528447613427 21360443 126 18260269672452609715 21521721 280 18410576167965821211 21792934 111 16588289546321270297 221357 26 18343305834375051976 23516275 137 17702403783948204855 23522609 53 17274281482420547161 24771293 8 17530967965119590101 255183 451 17700143097440599710 27425 322 17845365721331985892 3004659 81 16128654137092268826 34797466 226 18412824660416908447 3633792 109 18410855418307519865 4093350 32 18410009901991367159 439807 62 14045748110296391796 504579 68 17917715695152134917 6327066 14 18194964265547156976 70251023 43 17986114011466811282 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.85 22.4 2.55 1.67 44.51 0.88 -0.22 -10.63 -6.21 -5.56 -0.12 -0.7 -0.52 1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1249.829 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 54 10 80 21 88 37 76 41 77 101 71 84 78 25 29 23 9 57 82 51 61 40 48 15 75 83 81 99 28 11 74 79 42 87 12 70 14 35 93 32 95 26 64 65 102 63 52 56 6 5 90 98 4 94 73 16 46 19 55 91 27 49 86 59 7 43 47 24 53 31 89 72 8 62 38 22 68 18 92 58 69 39 2 60 36 96 30 20 85 13 33 44 66 67 97 3 34 50 17 100 45 103 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.18 10 0.05 11 -0.2 12 -0.2 13 0.69 14 0.12 15 0.18 16 -0.15 18 0.08 19 0.08 2 -0.57 20 0.31 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.08 26 -0.15 27 -0.15 28 0.16 29 0.54 3 -0.17 30 0.28 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 48 0.37 49 0.37 5 -0.57 6 -0.58 7 -0.55 8 -0.62 9 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 donor 6 14 15 16 18 21 22 rings 6 17 20 23 24 25 26 rings 6 8 17 19 20 27 28 rings 30 0 0 0 0 0 0 0 1 6