53846677 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 7 9 28 3 1 17 3 15 18 42 3 1 13 7 35 15 17 39 3 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 5.3767 2.2876 3.1485 -5.165 -4.8387 1.8961 2.9632 4.2097 4.2072 0.7983 2.7383 -0.4193 2.5513 -1.5059 2.4693 -2.7538 2.0558 0.8504 -3.4707 -0.3766 -4.0156 -1.5556 -2.8058 -4.7043 -3.9408 1.482 3.1777 4.1676 4.6324 4.734 1.1732 0.4753 -0.8095 -0.14 2.3054 -1.097 -1.7852 6.1428 2.7192 -3.4611 -2.4716 1.8283 1.1331 0.5961 -4.3065 -2.808 -0.1223 -0.6919 -1.8015 -1.2484 -4.7371 -3.1987 3.9 -3.1309 -2.5728 -4.2174 -3.6563 -4.8247 -5.6104 0.3814 3.8844 -4.2243 -0.3933 1.6516 1.5274 0.4288 1.0564 2.5009 1.4178 2.775 2.2648 -0.848 2.1797 -2.0251 3.0048 -3.3065 -3.9716 2.6392 -3.0587 1.2115 -3.6912 -2.8109 0.885 -3.4791 1.5472 0.2366 1.0179 3.1766 2.6132 1.7286 0.3744 1.9036 3.3138 -0.8024 2.5412 1.1327 0.8584 -2.079 2.9129 4.0641 -3.1474 -4.2968 -4.892 3.3378 2.8016 -2.122 -2.7929 -4.6517 -3.9128 1.0789 0.4933 -3.8259 -2.6012 -1.8485 -4.4312 -3.6722 -2.8335 -0.6136 -0.1963 0.3097 -0.6182 -1.3401 -2.2719 -0.1199 0.0001 -0.6381 -0.1431 0.9236 0.0523 0.549 -0.6601 1.6229 -0.023 1.2945 -0.6909 -0.0124 -0.0083 0.069 -0.0228 0.8157 0.8377 -1.3285 1.5989 -1.1366 1.0624 -1.7338 -0.8894 0.8091 1.907 1.0205 -0.4089 0.4088 -1.7187 2.5749 1.7879 -0.5582 1.0341 2.1281 1.2464 -1.7515 0.9981 -0.5537 -0.1456 -0.866 0.5776 -0.9476 0.3457 1.8453 0.7904 0.1003 -1.0901 -0.1878 1.3079 1.1349 2.6382 1.6029 -2.1859 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0335A29500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.1476 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 10688039 33 17683249427522716467 1100329 8 18050016493296505722 13402501 40 18194688305144696763 14931854 50 18341604898397274333 15250474 111 18129653085509235077 16067689 391 17628106428520060350 17138139 8 17916284160819338973 20028762 73 18201715112369721900 20764821 26 18196368341504994855 21054139 6 18273209777576098140 21304303 94 18337378362941820833 21857420 4 15662759999759444533 373842 8 18410569548973195338 3882209 13 15662796223519055931 4283 87 17836644120048148115 463206 1 17834403319577038761 50150288 127 16986623921571997713 66674814 147 18191856838842368275 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 10.24 6.87 1.35 4.07 5.86 -0.24 -3.81 -3.51 0.4 1.35 2.19 -0.33 2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.145 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.9 Conformer RMSD 7 2011.09.13 1.4 Diverse Conformer ID List 6 2012.02.08 1 6 38 19 73 104 81 101 110 87 37 42 11 79 57 45 40 68 10 53 67 24 2 96 75 80 71 3 78 16 86 72 63 89 109 8 15 22 82 85 34 43 29 94 69 52 44 65 91 70 106 60 55 77 46 59 76 54 108 36 23 12 93 21 64 47 95 51 100 88 105 31 50 28 18 39 98 4 32 48 111 27 25 62 20 74 107 97 17 92 26 83 90 35 9 58 61 33 56 99 14 41 30 49 7 102 5 103 84 66 13 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 2 2 1 0 1 0 1 3