REMARK Name = BDB029963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.744 1.305 0.393 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.804 0.298 0.617 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 2.156 1.907 0.362 0.00 0.00 -0.228 N ATOM 4 H LIG 1 2.244 2.773 -0.178 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 3.195 0.995 0.411 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.006 -0.176 0.740 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.555 1.466 0.042 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.818 2.779 -0.347 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.823 3.679 -0.409 0.00 0.00 -0.203 F ATOM 10 C LIG 1 6.115 3.168 -0.677 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 6.441 4.791 -1.154 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 7.161 2.247 -0.624 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.922 0.920 -0.240 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.613 0.540 0.092 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 8.034 -0.018 -0.197 0.00 0.00 +0.089 A ATOM 16 N LIG 1 9.335 0.357 -0.450 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 10.051 -0.737 -0.325 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.268 -1.805 -0.003 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.729 -3.153 0.207 0.00 0.00 +0.150 C ATOM 20 C LIG 1 7.975 -1.367 0.084 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.110 1.500 -1.073 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.041 0.239 -1.774 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.379 2.724 -1.678 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.776 1.787 -0.480 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 -4.669 -1.050 1.268 0.00 0.00 +0.073 C ATOM 26 C LIG 1 -4.166 0.133 2.100 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -3.498 1.217 1.254 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -2.370 0.654 0.371 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -2.910 -0.497 -0.493 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -3.561 -1.591 0.357 0.00 0.00 +0.022 C BRANCH 25 32 ATOM 31 C LIG 1 -6.771 -1.625 0.086 0.00 0.00 +0.216 C ATOM 32 N LIG 1 -5.853 -0.680 0.501 0.00 0.00 -0.312 N ATOM 33 H LIG 1 -5.866 0.219 0.038 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -6.701 -2.809 0.400 0.00 0.00 -0.276 OA BRANCH 31 36 ATOM 35 C LIG 1 -8.743 -2.170 -1.382 0.00 0.00 +0.017 C ATOM 36 C LIG 1 -7.876 -1.055 -0.801 0.00 0.00 +0.069 C ATOM 37 C LIG 1 -8.739 -0.066 -0.019 0.00 0.00 +0.017 C ENDBRANCH 31 36 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8