REMARK Name = BDB026160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.705 -0.714 -0.156 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.181 0.601 -0.162 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.199 0.817 -0.248 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.090 -0.265 -0.332 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.555 -1.562 -0.317 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.363 -2.633 -0.360 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.182 -1.790 -0.234 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.425 -3.058 2.826 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.555 -2.800 1.585 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -2.889 -3.624 0.405 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -3.404 -4.957 0.661 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.550 -2.901 -0.690 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.014 -2.531 -0.414 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.717 -1.666 -1.146 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.111 -0.878 -0.043 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.522 -1.263 1.323 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.548 -0.020 -0.409 0.00 0.00 -0.039 C ATOM 18 C LIG 1 4.143 1.040 0.486 0.00 0.00 +0.052 C ATOM 19 C LIG 1 5.648 0.835 0.673 0.00 0.00 +0.114 C ATOM 20 N LIG 1 6.293 0.670 -0.648 0.00 0.00 -0.177 NA ATOM 21 C LIG 1 5.820 -0.499 -1.417 0.00 0.00 +0.136 C ATOM 22 C LIG 1 4.338 -0.700 -1.262 0.00 0.00 -0.006 C BRANCH 20 23 ATOM 23 S LIG 1 7.941 1.022 -0.760 0.00 0.00 +0.029 S ATOM 24 O LIG 1 8.355 0.810 -2.130 0.00 0.00 -0.158 OA ATOM 25 O LIG 1 8.177 2.284 -0.092 0.00 0.00 -0.158 OA ATOM 26 C LIG 1 8.689 -0.255 0.234 0.00 0.00 +0.215 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 27 ATOM 27 N LIG 1 -1.141 1.633 -0.099 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.090 1.259 -0.102 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.932 2.986 -0.027 0.00 0.00 +0.250 C ATOM 30 O LIG 1 0.140 3.570 0.070 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.205 3.765 0.004 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -3.176 3.797 -1.086 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -4.287 4.552 -0.954 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -4.527 5.340 0.280 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -5.542 6.010 0.416 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -3.546 5.262 1.236 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -3.696 5.818 2.070 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -2.409 4.504 1.107 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -2.896 3.025 -2.338 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -3.763 3.336 -3.338 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.023 1.690 -2.130 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.652 3.247 -2.823 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6