REMARK Name = BDB011850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.896 -0.182 -0.565 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -2.360 1.161 0.025 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -3.270 1.888 -0.981 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.260 2.047 0.474 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.557 3.024 1.428 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -2.713 3.214 1.819 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.102 2.081 -0.353 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.743 0.952 -0.493 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.871 1.079 -1.316 0.00 0.00 +0.025 A ATOM 10 C LIG 1 2.159 2.272 -1.986 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.315 3.366 -1.857 0.00 0.00 +0.002 A ATOM 12 N LIG 1 0.479 -0.295 0.177 0.00 0.00 -0.264 N ATOM 13 C LIG 1 0.186 3.269 -1.050 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.825 -0.771 0.364 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -1.118 -1.637 1.196 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -2.931 -2.205 -1.546 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -2.994 -1.143 -0.665 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -3.545 -1.335 0.170 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -2.078 -2.291 -2.426 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -3.972 -3.311 -1.251 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -4.149 -4.260 -2.434 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -6.015 -2.028 -1.747 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -5.241 -2.737 -0.731 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -5.813 -3.501 -0.369 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -0.444 3.851 2.017 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 0.209 3.033 3.446 0.00 0.00 -0.025 S ATOM 27 O LIG 1 1.023 1.914 3.010 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -0.836 2.855 4.433 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 1.328 4.250 4.095 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 1.528 -0.881 1.034 0.00 0.00 +0.150 C BRANCH 30 31 ATOM 31 C LIG 1 2.736 -1.484 0.325 0.00 0.00 -0.015 A ATOM 32 C LIG 1 4.054 -0.967 0.561 0.00 0.00 +0.005 A ATOM 33 C LIG 1 5.113 -1.523 -0.195 0.00 0.00 +0.073 A ATOM 34 C LIG 1 6.408 -1.054 -0.020 0.00 0.00 +0.028 A ATOM 35 C LIG 1 6.713 -0.045 0.891 0.00 0.00 +0.002 A ATOM 36 C LIG 1 5.696 0.518 1.645 0.00 0.00 +0.001 A ATOM 37 N LIG 1 4.939 -2.486 -1.102 0.00 0.00 -0.235 NA ATOM 38 C LIG 1 3.701 -2.985 -1.272 0.00 0.00 +0.133 A ATOM 39 CL LIG 1 3.668 -4.203 -2.492 0.00 0.00 -0.062 Cl ATOM 40 C LIG 1 4.385 0.067 1.481 0.00 0.00 +0.010 A ATOM 41 C LIG 1 2.568 -2.564 -0.581 0.00 0.00 -0.008 A ATOM 42 C LIG 1 1.229 -3.196 -0.843 0.00 0.00 +0.047 C ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 7