REMARK Name = BDB030170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.357 0.217 1.812 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -1.550 -0.765 2.071 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.654 0.890 1.347 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -2.524 1.694 0.727 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -3.746 0.052 1.206 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -3.747 -1.082 1.683 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.920 0.561 0.448 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -4.933 1.813 -0.165 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -3.859 2.616 -0.092 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -6.060 2.242 -0.864 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -6.079 3.791 -1.620 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -7.189 1.427 -0.962 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -7.200 0.164 -0.356 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -6.058 -0.256 0.348 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -8.356 -0.716 -0.430 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -8.450 -1.886 0.291 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -9.610 -2.410 -0.030 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -10.273 -1.629 -0.929 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -11.567 -1.914 -1.492 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -9.489 -0.541 -1.198 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.113 0.255 0.639 0.00 0.00 +0.047 S ATOM 22 O LIG 1 -0.308 1.463 -0.136 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.112 -1.050 0.015 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.357 0.415 1.694 0.00 0.00 +0.149 C ATOM 25 C LIG 1 1.304 1.716 2.494 0.00 0.00 +0.034 C BRANCH 24 29 ATOM 26 C LIG 1 5.196 0.073 -0.356 0.00 0.00 +0.074 C ATOM 27 C LIG 1 4.235 1.136 -0.909 0.00 0.00 +0.022 C ATOM 28 C LIG 1 3.057 1.448 0.022 0.00 0.00 +0.007 C ATOM 29 C LIG 1 2.654 0.229 0.863 0.00 0.00 +0.015 C ATOM 30 C LIG 1 3.831 -0.202 1.767 0.00 0.00 +0.007 C ATOM 31 C LIG 1 5.212 0.095 1.175 0.00 0.00 +0.022 C BRANCH 26 35 ATOM 32 N LIG 1 8.655 -0.327 -1.396 0.00 0.00 -0.300 N ATOM 33 H LIG 1 8.564 0.384 -2.107 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 7.445 -0.759 -0.907 0.00 0.00 +0.300 C ATOM 35 N LIG 1 6.529 0.265 -0.909 0.00 0.00 -0.297 N ATOM 36 H LIG 1 6.943 1.178 -0.792 0.00 0.00 +0.151 HD ATOM 37 O LIG 1 7.216 -1.897 -0.523 0.00 0.00 -0.253 OA BRANCH 32 39 ATOM 38 C LIG 1 10.438 -1.578 -0.245 0.00 0.00 +0.024 C ATOM 39 C LIG 1 9.751 -1.260 -1.562 0.00 0.00 +0.102 C ENDBRANCH 32 39 ENDBRANCH 26 35 ENDBRANCH 24 29 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8