REMARK Name = BDB033385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.619 0.765 -0.707 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -2.427 0.054 -0.122 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -1.402 0.721 0.603 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.332 -0.030 1.104 0.00 0.00 +0.071 A ATOM 5 N LIG 1 0.503 0.835 1.777 0.00 0.00 -0.358 N ATOM 6 H LIG 1 1.343 0.548 2.264 0.00 0.00 +0.165 HD ATOM 7 C LIG 1 0.028 2.114 1.694 0.00 0.00 +0.102 A ATOM 8 C LIG 1 -0.222 -1.412 0.914 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -1.227 -2.058 0.198 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -1.151 2.078 0.981 0.00 0.00 +0.077 A ATOM 11 C LIG 1 -2.309 -1.340 -0.306 0.00 0.00 +0.006 A ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 0.939 -2.112 1.370 0.00 0.00 -0.214 N ATOM 13 H LIG 1 0.701 -3.019 1.778 0.00 0.00 +0.174 HD BRANCH 12 14 ATOM 14 S LIG 1 2.125 -2.425 0.182 0.00 0.00 +0.080 S ATOM 15 O LIG 1 1.514 -3.156 -0.906 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 3.262 -2.967 0.895 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 2.701 -0.893 -0.460 0.00 0.00 +0.166 A ATOM 18 S LIG 1 1.908 -0.222 -1.824 0.00 0.00 -0.036 S ATOM 19 C LIG 1 2.942 1.121 -1.726 0.00 0.00 +0.169 A ATOM 20 CL LIG 1 2.773 2.415 -2.838 0.00 0.00 -0.054 Cl ATOM 21 N LIG 1 3.846 1.123 -0.777 0.00 0.00 -0.234 NA ATOM 22 C LIG 1 3.720 -0.051 -0.059 0.00 0.00 +0.149 A ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 10 23 ATOM 23 C LIG 1 -1.952 3.228 0.694 0.00 0.00 +0.101 C ATOM 24 N LIG 1 -2.604 4.160 0.461 0.00 0.00 -0.191 NA ENDBRANCH 10 23 TORSDOF 4