5462266 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 15 8 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 5 6 7 8 14 16 13 27 15 28 17 34 35 20 16 18 18 31 32 19 20 33 14 15 21 17 22 16 23 24 25 26 19 29 30 36 1 1 1 2 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 13 3 15 14 21 2 1 14 2 13 17 22 1 1 15 4 16 13 23 2 1 16 2 10 15 24 1 1 10 -1 16 18 19 11 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 3.1474 -0.061 -0.3647 -2.1074 2.5986 4.074 1.8528 3.8286 -1.3874 -1.9382 -2.0925 -1.8679 0.1386 0.917 -0.9965 -1.3078 1.9424 -2.2566 -2.9158 -1.2037 0.7197 1.4003 -0.6627 -2.0052 1.4597 2.6937 0.3995 -2.3647 -3.6002 -3.4618 -1.66 -2.3858 -1.5885 4.6033 1.922 -0.4398 -1.0829 1.1628 4.0506 2.8279 0.3592 -0.704 -1.7758 -1.8962 -2.6777 0.0107 -0.6354 -3.0553 2.9717 2.0432 2.0827 1.275 1.1891 -0.7953 -2.0927 -3.2575 3.3968 2.5774 1.4282 1.8379 0.5773 1.8216 4.5702 3.4469 -2.4574 -1.9509 0.1941 -1.3491 -3.6097 -1.4099 -2.7013 -4.0447 -0.1477 -1.0221 -0.2974 1.406 -0.6384 1.1222 0.5299 -1.2093 1.9998 0.0898 -2.2223 -0.259 0.49 -0.4293 0.9497 -0.3038 0.3041 -0.8649 -0.4346 0.9372 1.3132 -1.2551 1.7634 -0.939 1.0719 0.7875 -0.6006 0.7017 -1.2056 0.5035 -2.6136 -2.8813 -1.0631 1.5509 0.8476 0.827 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005358FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.2007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.099 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12035759 4 17619884190256809597 12506688 2 18121497113963955564 12553582 1 18339650030709688918 1420 336 18410292493116599954 14251705 54 18121778597683938862 20600515 1 17684882013153140704 20645477 70 17545869886380807847 22889148 1 13046789152746964377 23526113 38 17976501157282410709 238 59 17188664976527862031 43471831 8 17617666449106571601 568465 68 17403169799544500801 6438718 38 18059295348989709750 81228 2 18271236132217629028 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 353.54 5.13 4.78 1.42 1.45 0.94 0.02 -4.58 0.27 -2.73 -1.1 0.73 -0.23 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 695.047 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 105 84 165 135 159 97 65 79 60 164 130 78 128 39 8 104 32 94 155 162 85 107 120 134 127 72 76 83 57 124 137 108 26 67 40 89 7 112 156 145 153 111 41 147 131 126 116 5 115 69 16 18 146 143 106 148 168 136 56 169 77 62 38 48 142 161 95 129 118 25 133 34 154 151 33 90 27 141 24 158 103 46 166 160 149 123 87 144 80 30 59 28 99 51 170 54 68 9 49 138 100 150 29 152 122 139 13 70 119 101 167 35 125 21 157 102 58 113 61 50 44 43 93 73 140 109 82 10 75 86 163 52 114 37 132 53 66 88 121 36 12 74 20 81 17 42 92 96 47 22 6 63 4 110 45 19 64 3 14 91 71 55 117 31 11 98 23 2 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 1.51 10 -0.7 11 -0.85 12 -0.73 13 0.28 14 0.28 15 0.28 16 0.53 17 0.28 18 0.44 19 0.36 2 -0.56 20 0.57 27 0.4 28 0.4 3 -0.68 31 0.4 32 0.4 33 0.37 34 0.5 35 0.5 36 0.06 4 -0.68 5 -0.55 6 -0.77 7 -0.77 8 -0.7 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 18 cation 4 1 6 7 8 anion 5 2 13 14 15 16 rings 20 4 4 0 1 1 0 0 1 4