448457 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 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 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 13 13 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 24 24 24 8 35 10 15 49 25 57 25 7 8 11 26 10 12 27 9 28 10 29 30 13 31 32 14 33 17 34 15 36 16 37 18 38 39 19 40 20 41 42 21 43 44 22 45 46 23 47 48 24 50 51 25 52 53 54 55 56 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 6 7 11 8 26 2 1 7 6 12 10 27 2 1 8 1 9 6 28 2 1 15 3 16 14 37 2 1 12 7 33 14 36 15 2 1 13 11 34 17 19 40 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 -4.349 -3.7385 0.8253 2.9021 0.6892 -2.2662 -2.2324 -3.7651 -4.3777 -3.4772 -1.4828 -1.013 -1.4854 -0.2174 1.0121 2.2804 -0.6434 2.8279 0.4763 4.0477 0.3663 4.6399 1.5169 5.8393 1.6247 -1.8456 -2.3998 -3.9588 -4.2898 -5.4095 -0.4491 -1.87 -0.7672 -2.2702 -5.2952 -0.4623 1.1671 3.0574 2.0878 -0.7701 3.0969 2.0442 0.5686 1.4137 3.7618 4.8197 -0.5836 0.3306 0.0478 3.8776 4.9462 1.3916 2.4585 6.6317 5.5567 6.248 2.9722 -0.4022 2.4061 4.4925 -1.5277 -1.0917 -0.411 1.1216 -0.743 0.1459 1.3592 -0.8956 1.6343 -2.3762 2.5867 3.1023 2.967 -3.2908 1.5375 -2.959 1.3833 -3.6625 -0.0266 -3.3443 -0.1281 -1.8779 -0.8785 1.6112 -1.8036 -0.3116 0.4336 -0.5349 -0.4104 1.2062 -2.7343 -0.6204 3.0266 2.6066 3.6301 3.329 -4.3328 1.2248 0.8515 -1.882 -3.2693 1.6532 2.0981 -3.3802 -4.7484 4.5782 -0.7501 -0.2958 -3.9055 -3.661 0.5631 0.1053 -1.1432 -0.5808 1.7446 -1.1286 -0.8506 -2.5057 -2.2578 0.4463 0.29 0.4918 -0.5873 -0.5482 1.6606 -0.3929 1.9221 0.1154 -0.5785 0.2753 1.4172 0.3212 0.4743 1.2354 -0.8855 1.2291 -1.845 2.1594 -2.2027 -0.4568 1.2578 0.3021 -1.577 -0.3717 1.5957 2.5672 -1.3619 2.5859 1.6953 1.0794 -1.5441 -0.1279 1.2939 1.6983 -0.6953 0.665 0.3146 0.9537 2.2597 0.9241 -1.3577 -0.7319 -1.4288 1.5406 0.2117 -2.7772 -1.3813 1.8549 3.1909 2.1405 -2.7523 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D7C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.1399 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.956 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12539773 59 16398067780684698322 12633257 1 18335990873171344304 13402501 40 18340771447219404542 17921350 177 18192161601527370700 17974551 9 17532373265169715130 20531524 4 18337124362528056878 20600515 1 17894914010041023068 20642791 35 17762049939884915793 23559900 14 18120386358354580894 238918 7 18272360946146299930 532947 4 18265325123800381265 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 8.38 5.31 2.25 4.73 0 0.62 -2.61 -4.34 1.52 1.83 1.42 2.03 2.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 950.722 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 52 15 98 53 101 26 20 90 64 118 40 91 140 51 24 65 95 50 141 67 94 84 32 142 145 3 108 38 78 9 66 114 129 104 107 69 133 73 62 83 126 134 13 18 75 47 4 39 23 76 59 144 143 137 81 124 106 127 60 116 123 6 100 49 130 14 34 79 113 138 103 125 48 86 61 58 25 146 102 37 88 93 72 19 85 55 28 54 21 43 147 31 110 128 41 89 121 68 22 77 115 92 10 87 99 80 71 12 97 11 122 33 132 96 42 29 74 117 119 70 46 135 57 120 27 111 131 8 30 136 35 36 5 112 2 105 63 139 82 17 109 45 7 56 44 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.68 10 0.45 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 17 -0.29 19 0.14 2 -0.57 23 0.06 25 0.66 3 -0.68 33 0.15 34 0.15 35 0.4 36 0.15 4 -0.65 40 0.15 49 0.4 5 -0.57 57 0.5 7 0.2 8 0.28 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 18 20 22 hydrophobe 4 17 19 21 23 hydrophobe 5 6 7 8 9 10 rings 25 4 4 0 2 2 0 0 1 5