26436132 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 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 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 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 8 38 11 17 53 24 59 24 7 10 11 26 8 13 27 9 28 11 29 30 12 31 32 14 33 34 15 35 16 36 37 17 39 19 40 41 18 42 20 43 44 21 45 46 22 47 48 24 51 52 23 49 50 25 54 55 56 57 58 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 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 6 7 10 11 26 1 1 7 6 13 8 27 2 1 8 1 9 7 28 2 1 17 3 15 18 42 1 1 13 7 35 15 39 17 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 2.5263 -1.091 2.2599 -9.4743 -8.1916 0.0544 1.4779 2.259 1.3059 -1.0242 -0.0441 -2.3499 2.076 -3.4413 2.4992 -4.7911 3.1014 4.5015 -5.9171 5.532 -7.2225 6.9475 7.9648 -8.3119 9.3534 -0.0019 1.445 3.2118 1.4419 1.3651 -1.1734 -0.7136 -2.2129 -2.6851 2.1639 -3.5753 -3.117 2.9898 2.4066 -5.1156 -4.6458 3.1396 4.4533 4.8405 -5.5872 -6.0947 5.5509 5.2299 6.9204 7.2772 -7.0591 -7.5699 2.6283 8.0025 7.6526 9.3543 9.7063 10.0658 -10.1868 2.7983 3.7097 -3.3235 -1.4142 -2.161 1.6235 1.2746 2.5811 3.6646 0.7637 3.0771 0.8757 0.0974 0.037 -1.0088 0.1065 -2.1902 -2.5454 -0.7318 -1.437 -0.6671 -1.8193 -0.6901 -1.4964 -1.1244 1.5908 1.0812 2.5865 4.6217 3.7763 1.0506 -0.2882 0.5357 1.9166 0.1514 0.3723 -1.01 3.6496 -1.077 1.1542 -0.2108 -2.0189 -2.7879 -3.4665 -1.776 -0.3947 -1.1792 -0.532 -2.1241 -2.6946 -1.0436 0.3704 -4.0667 -0.3782 0.1812 -1.4142 -1.9756 -0.3034 -1.9479 -1.3099 0.2956 -0.277 -0.6038 1.1148 -0.1936 0.2806 0.0737 0.5756 0.4426 0.2325 -0.3126 -0.4193 0.3554 0.2094 -0.3656 -0.4982 0.0202 0.2459 -0.2147 -0.5462 0.23 0.0623 0.0951 0.5071 -1.2893 1.3638 0.6129 0.0667 1.662 1.4913 0.4402 -1.3465 -0.3606 -1.5019 1.3913 0.4012 -1.3866 1.2908 -0.4051 -1.4062 -1.5805 1.0903 -0.4719 0.3166 1.2749 -1.2808 0.3258 1.2837 -0.3435 -1.5618 -0.6005 -0.7845 -0.9878 0.6494 1.5628 -0.0838 0.3795 -0.1919 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0193622400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.6809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18411700946110901424 10670039 82 15936404512629274791 11135609 99 18411420656698256023 11211813 128 18201440243100821606 11409948 8 18341885334498249562 12623949 98 17416977119053894550 12838863 1 18187642463262529786 13533116 47 18341334491957473137 13631057 29 18337391522642513968 13955234 65 18199183065618667513 15927050 60 17910109446122243892 16991971 28 18342187647965729326 20165401 70 18269834380596714687 20567600 70 18409449180683295898 20771845 140 17274826861472531348 20771845 171 17969226801708263380 21033650 10 16443340920000239053 21049683 271 18408605868540239804 3421961 26 18413106173674200697 4461854 278 17847062198669754319 46194498 28 17822288024357875773 59682541 35 18272926125372630994 6004065 56 18410575089158941930 9962374 69 18341603872064165959 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 25.94 4.24 0.8 24.71 3.34 0.03 -29.12 -1.82 -2.11 -0.17 0.24 0.06 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 944.265 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 88 24 94 70 60 81 103 15 61 69 66 9 113 93 79 104 74 98 41 59 124 48 117 109 108 96 76 80 27 106 65 121 5 32 112 92 26 52 16 44 128 90 75 99 83 21 73 107 51 54 110 125 100 45 101 105 22 25 29 56 40 127 111 57 19 84 63 115 119 126 87 95 8 20 118 30 86 78 55 17 46 38 7 97 47 85 50 14 77 64 72 122 43 89 39 2 71 68 36 67 82 18 114 3 102 62 35 120 33 91 34 12 11 31 116 4 58 13 6 28 10 42 53 123 23 49 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings 25 4 4 0 1 1 0 0 1 3