56190487 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 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 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 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 13 13 14 14 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 12 15 8 10 19 7 15 21 11 12 34 7 9 16 17 11 18 12 13 14 31 32 20 15 33 26 27 22 35 23 36 24 37 38 39 40 25 41 42 43 44 23 45 46 25 47 48 28 49 29 50 30 51 30 52 53 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 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 50 51 52 53 -0.1918 -4.2167 2.7023 -4.1261 0.7883 -2.1033 -3.3806 3.1109 -1.5658 3.1426 2.1754 -0.2544 -2.2791 2.1914 -3.627 -1.3803 -3.8966 4.4721 1.8331 2.6011 -5.4495 -1.907 -3.1642 4.8979 3.9623 2.3951 1.1058 1.5131 0.2236 0.4273 3.2072 4.1589 -1.9055 0.558 -0.4009 -4.8755 5.2154 2.2111 0.8194 1.7751 1.9066 -5.3627 -6.1082 -5.9021 -1.3361 -3.5781 5.9577 4.2947 3.2367 0.9352 1.6706 -0.6227 -0.2598 3.1523 2.5277 0.0666 0.5924 1.197 0.2122 -0.2132 0.8655 1.4743 -1.3089 1.4189 2.0445 2.2089 -2.2231 1.7929 -0.5837 -1.4229 1.098 0.613 2.2047 0.146 -1.7799 -2.1992 1.8839 2.4373 -2.5178 -2.7767 -3.366 -3.625 -3.9196 -1.6095 -1.4491 3.1442 0.3948 -0.2841 -1.7923 0.6842 0.3592 0.2088 1.7064 2.6262 -0.8198 0.0687 0.8533 -2.3783 -3.1297 2.0656 3.0434 -2.0931 -2.5546 -3.5943 -4.0548 -4.5796 -1.0803 1.9027 1.5785 0.6049 -0.2073 -0.7354 -0.3182 0.4867 -0.2117 1.6831 -0.3873 -0.5523 0.6486 0.9617 1.1094 -1.6407 -0.8191 0.29 2.5995 -1.4583 1.033 -2.1271 -1.7166 -0.7809 -1.655 -0.3863 1.6403 -1.0558 0.9709 -0.3772 2.7374 1.2933 1.0564 0.3737 -2.0034 -0.5274 0.9666 3.5961 2.516 2.5516 -2.1782 1.5403 0.1623 1.7339 -2.8308 -2.0938 -0.9337 -2.4927 -0.927 2.6903 -2.1058 1.4987 -0.8986 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0359661700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.6286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.62 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 18270976647700646432 11513181 2 18201442497278411102 11578080 2 17750230314624583589 12047536 79 17763505784118198617 12156800 1 16593985179261150102 12422481 6 17907546192233457682 12553582 1 18263632008710785237 12788726 201 17982458397149294223 14114206 34 17982996032576263437 14251757 17 16271938141901682374 14289585 56 17603577522526340460 14747281 78 16589688085839840383 14840074 17 17822576117646944396 15297060 5 18200318843839300154 161222 10 18118983617851808876 17138139 8 17835780260133098279 17492 54 17898831698514021686 20600515 1 17548382235694995832 20691752 17 18260271828356757718 20739085 24 18260834756724695756 20764821 26 18260275165362243434 21421861 104 18263933150168521393 35225 105 17915479369836910603 4409770 3 14877497212943008797 460360 51 18263640659281335069 50150288 127 16747676108386866485 57091435 65 18336832966161211190 6287921 2 18341327782396130506 7097593 13 18196928868785404089 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.7 8.87 4.68 2.05 3.21 3.34 0.39 -4.83 0.87 -1.4 -0.4 -0.06 0.14 -3.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1292.475 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.6 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 2 127 53 27 37 119 76 101 67 55 129 87 66 92 128 59 75 95 98 82 68 32 14 49 89 117 65 80 63 56 126 120 35 110 73 102 40 113 23 122 112 52 29 83 78 71 64 77 114 79 111 7 39 36 123 72 108 94 124 106 88 58 12 104 70 84 99 21 90 25 41 62 31 51 22 116 93 109 118 69 5 16 50 85 61 74 43 48 100 11 57 47 45 3 125 42 121 13 96 38 60 81 46 28 1 33 6 34 44 20 17 103 10 9 4 91 86 8 15 24 54 19 115 26 107 97 18 30 105 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.57 10 0.51 11 0.12 12 0.62 13 -0.14 14 -0.14 15 0.62 16 -0.15 17 -0.15 18 -0.15 19 0.37 2 -0.57 20 -0.15 21 0.3 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 4 -0.48 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 6 0.03 7 0.12 8 0.1 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 6 14 26 27 28 29 30 rings 6 4 6 7 9 13 15 rings 6 6 7 16 17 22 23 rings 6 8 11 18 20 24 25 rings 30 0 0 0 0 0 0 0 1 2