49837903 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 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 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 2 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 18 19 19 20 21 21 22 22 23 24 24 25 26 26 27 27 28 29 29 30 30 31 31 32 32 34 35 35 35 33 15 53 15 17 25 35 12 17 46 18 19 20 16 18 23 28 11 12 36 37 13 14 38 15 39 40 44 45 41 42 43 17 20 22 21 24 47 23 26 25 27 29 28 48 31 30 49 32 50 51 33 52 33 54 34 55 34 56 57 58 59 60 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 12 6 10 15 39 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 5.6313 -5.5192 -7.1708 -2.5297 2.0952 -3.6229 0.926 -1.0831 5.0654 -5.3359 -5.0641 -4.9572 -5.4146 -5.8504 -5.9994 -1.1954 -2.5034 0.207 2.3098 0.0379 3.0773 0.808 4.4707 2.9197 1.7298 2.49 0.4528 4.2886 5.2328 3.2759 2.2967 1.0195 4.649 1.9415 1.3213 -6.3934 -4.7689 -3.9951 -4.9648 -5.1723 -5.4302 -5.8001 -6.9079 -4.8506 -6.4814 -3.4999 0.3378 2.3627 1.4292 -0.263 4.8197 6.3104 -6.2171 2.8058 3.0165 0.7434 2.3831 1.7308 0.2765 1.3826 -4.2638 1.4083 -0.1208 -2.2024 1.0404 -0.3896 0.0547 0.8241 -0.0743 -1.7933 -1.2257 -0.9197 -2.1898 0.0783 0.1423 -0.4131 -1.0864 1.0762 -0.0178 -0.9104 -1.0342 2.2841 -1.024 0.9621 2.2291 -2.0413 3.5146 0.8889 -2.0339 -3.0393 3.4046 4.6902 -3.0351 4.6352 0.5819 -2.0796 -2.7314 -0.9967 -1.5663 -1.757 0.8875 0.4165 -0.0471 -3.1228 -2.4378 0.5239 -1.8298 1.7561 -2.0724 3.5761 1.6249 -2.04 2.0591 -3.8059 3.3696 5.6483 5.5504 -0.3768 0.4332 1.2917 1.3736 -1.15 -1.3649 -1.6422 1.7943 -0.6942 -0.8907 -0.34 -1.4322 0.4034 1.8151 -0.8022 2.9461 1.9948 -1.115 -0.9236 -1.1301 -0.3351 -1.0507 -1.2738 -0.466 0.1893 -0.6857 -1.8206 1.2345 0.3184 -0.3633 -1.9792 -0.1045 0.8873 1.7272 0.1294 0.6756 1.1747 2.9004 0.33 0.3234 1.9073 -1.6907 3.9223 1.3937 3.0363 1.7396 2.844 2.9379 -0.2664 -1.7601 -2.3067 0.5443 -1.1796 -2.5739 -0.2645 -1.3767 1.4974 2.5406 -0.3011 1.5581 3.2301 2.6107 3.7314 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 02F8774F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.9476 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.064 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10675989 125 17898564272845640144 11421498 54 18339352072260588362 11456790 92 18339073917662908441 12788726 201 18265890449034403702 13009979 54 18195250142944246430 133893 2 17463451280841896196 13583140 156 18341327800224631991 14068700 675 17967824885500776345 14950920 106 18191000358746431555 15439362 3 17830740846826186068 17980427 26 18046930185726712132 19319366 153 18270110207300437302 20642791 105 17979648049866461284 21639891 77 17753629124157123064 23559900 14 17917993854741186479 244849 19 18129097832163134113 24941158 1 18197490736280525667 3411729 13 17387431051276761752 376196 1 16884424135187198008 4058900 60 17832426393476440452 4073 2 17275095120524180727 42626532 9 17988915674706054617 513532 50 18059585628664864307 5895379 119 14563623580131036387 6086070 43 18260277352043370453 79837 15 17254555418604300928 9841814 1 18187358809877154188 9896288 288 17614572857816315826 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 678.75 14.56 5.1 2.35 21.91 4.04 -1.24 -12.91 -0.37 -7.31 -2.95 1.31 -0.16 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1471.753 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 123 96 30 37 13 105 126 9 113 51 5 107 46 24 63 59 3 79 26 121 49 98 85 109 119 76 57 125 52 50 39 23 66 115 124 93 58 72 16 84 10 91 69 95 73 71 64 127 15 90 78 81 75 54 25 118 104 103 108 7 77 83 4 53 40 20 61 38 106 101 97 80 117 99 6 8 92 110 45 35 32 116 55 14 65 29 47 28 18 68 33 42 86 48 27 112 88 94 89 100 31 21 122 43 19 22 67 120 44 62 87 82 12 2 114 60 56 70 36 102 17 111 74 34 41 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.18 12 0.36 15 0.66 16 0.14 17 0.72 18 0.13 19 -0.02 2 -0.65 20 -0.3 22 0.05 23 0.31 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 0.28 4 -0.57 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.5 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 0.33 8 -0.57 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 9 acceptor 3 11 13 14 hydrophobe 3 2 3 15 anion 3 7 8 18 cation 5 7 8 16 18 20 rings 6 21 23 26 29 30 33 rings 6 22 25 27 31 32 34 rings 6 9 19 21 23 24 28 rings 35 1 1 0 0 0 0 0 1 2