REMARK Name = BDB064401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.812 0.749 1.049 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.503 0.634 0.669 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.066 1.402 1.011 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.163 1.760 1.655 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 9 ATOM 5 O LIG 1 -6.058 0.856 0.792 0.00 0.00 -0.276 OA ATOM 6 C LIG 1 -4.972 0.419 0.459 0.00 0.00 +0.214 C ATOM 7 N LIG 1 -4.080 -0.217 1.297 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -4.218 -0.099 2.294 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.790 -0.384 0.678 0.00 0.00 +0.159 C ATOM 10 C LIG 1 -3.126 -0.388 -0.808 0.00 0.00 +0.041 C ATOM 11 C LIG 1 -4.356 0.512 -0.913 0.00 0.00 +0.098 C ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 0.175 -0.586 0.291 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 1.569 -0.297 -0.195 0.00 0.00 -0.028 A ATOM 14 C LIG 1 2.680 -0.526 0.630 0.00 0.00 +0.035 A ATOM 15 C LIG 1 3.965 -0.245 0.153 0.00 0.00 +0.122 A ATOM 16 C LIG 1 4.164 0.283 -1.124 0.00 0.00 +0.030 A ATOM 17 C LIG 1 3.061 0.522 -1.940 0.00 0.00 +0.002 A ATOM 18 C LIG 1 1.773 0.236 -1.478 0.00 0.00 +0.005 A BRANCH 15 19 ATOM 19 S LIG 1 5.354 -0.518 1.215 0.00 0.00 +0.147 S ATOM 20 F LIG 1 4.854 -0.209 2.694 0.00 0.00 -0.056 F ATOM 21 O LIG 1 6.350 0.494 0.927 0.00 0.00 -0.138 OA ATOM 22 O LIG 1 5.649 -1.936 1.184 0.00 0.00 -0.138 OA ENDBRANCH 15 19 ENDBRANCH 12 13 ENDBRANCH 2 12 TORSDOF 4