70683079 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 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 7 37 23 55 23 5 6 24 25 7 26 27 8 28 29 10 30 9 31 32 33 34 35 11 36 16 38 13 14 39 40 15 41 42 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 7 1 5 10 30 1 1 10 7 36 11 16 38 3 1 15 13 45 18 17 49 1 1 16 11 46 20 19 52 1 1 21 17 53 22 19 54 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 2.9971 -1.0619 -0.6356 3.763 3.9278 2.5778 2.7151 2.6125 1.4206 2.3793 1.2044 -3.4538 -2.8032 -2.9215 -3.3409 0.9583 -1.5387 -2.7776 -1.3981 -0.2141 -1.5198 -1.4599 -1.4309 3.6691 4.6871 4.2029 4.7989 1.6391 2.5802 1.8512 2.5968 3.5396 1.4102 1.4646 0.479 3.1801 2.231 0.4284 -4.5399 -3.2893 -1.7112 -3.02 -3.4096 -3.1445 -4.2382 1.7676 -1.4085 -0.6751 -3.2264 -1.4782 -2.2958 -0.3174 -1.5503 -1.4678 -0.0933 0.8229 0.3361 2.5687 0.1462 0.5289 0.7914 0.2654 2.3199 2.9116 -1.2008 -1.7732 1.2081 1.8207 1.8152 1.1972 -3.1909 -0.5401 0.1443 -3.0077 -3.7673 -1.9928 -3.0438 1.6399 -0.9434 0.4116 1.5889 -0.0062 0.4364 0.4451 0.8196 2.6914 2.6772 2.5946 4.005 2.5992 -1.8277 0.6465 -1.1289 1.3596 0.1233 1.7464 2.896 1.3621 2.8881 1.6346 -3.8146 -0.4044 -0.0694 -0.2078 -2.0061 -3.5198 -4.8427 -2.209 -4.0344 0.2395 2.3572 2.3557 2.3549 -1.3082 0.1668 -2.0327 1.0725 -2.0119 -2.7489 1.1879 0.8804 0.8516 -0.3926 2.1466 -1.6479 1.0239 -1.7615 -2.2592 0.1941 0.718 -2.1379 -1.305 2.2962 -1.3912 -1.837 0.2413 0.5697 -1.5939 -3.0738 0.6893 -0.9821 -2.4745 -3.7966 -2.725 -2.2858 1.5786 2.9299 0.4896 0.8129 0.863 -0.3538 -0.4268 3.0163 2.1776 -2.0776 1.3938 -0.6888 -2.2467 -3.1852 0.619 0.5672 0.8394 -3.2051 -1.7581 2.4733 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043689C700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.9498 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 17545379319421327713 11244481 83 17111894411844030577 12156800 1 16247805055504193507 12539773 59 17907039600138897527 12788726 201 17980502353062968807 14251757 17 15266232310516565357 20397935 3 17834934731395961412 20600515 1 18052220090760572376 35225 105 17982766187264059247 444769 64 17676485043864281766 469060 322 15217251588623809438 4742675 86 16816326359225273772 539174 4 17909816648672471415 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 6.3 4.4 3.39 2.23 3.25 -0.63 -3.89 0.42 -0.38 0.91 -1.04 -2.04 -2.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 864.088 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.8 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 124 131 108 48 115 120 144 90 82 7 127 67 123 155 6 55 37 25 125 15 148 8 136 89 34 113 114 14 141 77 138 128 143 135 101 110 60 75 78 47 28 31 145 95 53 126 105 98 81 35 151 21 146 117 74 11 42 109 112 38 30 107 18 54 92 122 134 13 69 121 130 68 100 43 46 33 139 19 56 83 102 29 20 17 118 111 65 44 133 85 10 76 58 119 49 150 103 80 70 158 93 84 94 72 41 91 71 24 106 61 152 149 96 39 3 157 40 79 116 129 63 27 2 45 87 137 153 142 59 88 16 99 32 64 12 140 4 50 57 97 132 154 5 22 147 9 62 66 104 73 86 51 23 156 26 52 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 10 -0.29 11 -0.15 13 0.14 14 0.06 15 -0.29 16 -0.15 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 36 0.15 37 0.4 38 0.15 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 7 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 12 13 14 15 hydrophobe 4 4 5 6 8 hydrophobe 23 1 1 0 4 3 1 0 1 1