REMARK Name = BDB061032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.627 0.838 3.021 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.461 0.720 2.085 0.00 0.00 +0.065 A ATOM 3 C LIG 1 -0.434 1.252 0.800 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.720 1.107 0.017 0.00 0.00 +0.055 A ATOM 5 C LIG 1 1.824 0.419 0.518 0.00 0.00 +0.054 A ATOM 6 C LIG 1 1.712 -0.096 1.802 0.00 0.00 +0.134 A ATOM 7 N LIG 1 0.605 0.038 2.581 0.00 0.00 -0.256 NA ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 2.958 0.304 -0.316 0.00 0.00 -0.283 N ATOM 9 H LIG 1 2.899 0.762 -1.218 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.148 -0.348 -0.012 0.00 0.00 +0.239 C ATOM 11 O LIG 1 4.376 -0.947 1.035 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 5.159 -0.260 -1.164 0.00 0.00 +0.243 C BRANCH 12 13 ATOM 13 N LIG 1 6.436 -0.845 -0.785 0.00 0.00 -0.219 N ATOM 14 C LIG 1 7.324 -0.080 -0.032 0.00 0.00 +0.288 A ATOM 15 O LIG 1 7.116 1.103 0.234 0.00 0.00 -0.265 OA ATOM 16 C LIG 1 8.558 -0.776 0.430 0.00 0.00 +0.126 A ATOM 17 CL LIG 1 9.679 0.148 1.366 0.00 0.00 -0.076 Cl ATOM 18 C LIG 1 8.758 -2.056 0.113 0.00 0.00 +0.084 A ATOM 19 CL LIG 1 10.119 -3.001 0.558 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 7.727 -2.712 -0.701 0.00 0.00 +0.154 A ATOM 21 N LIG 1 6.641 -2.160 -1.133 0.00 0.00 -0.175 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 5 8 BRANCH 3 22 ATOM 22 S LIG 1 -1.817 2.117 0.121 0.00 0.00 +0.063 S ATOM 23 O LIG 1 -1.527 2.410 -1.268 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -2.159 3.179 1.042 0.00 0.00 -0.153 OA BRANCH 22 25 ATOM 25 N LIG 1 -3.076 0.957 0.118 0.00 0.00 -0.175 NA ATOM 26 C LIG 1 -4.428 1.566 -0.097 0.00 0.00 +0.125 C ATOM 27 C LIG 1 -5.502 0.737 0.628 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -6.098 -0.389 -0.106 0.00 0.00 -0.304 NA ATOM 29 C LIG 1 -7.287 0.017 -0.855 0.00 0.00 +0.104 C ATOM 30 C LIG 1 -5.193 -1.165 -0.957 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -3.778 -1.382 -0.417 0.00 0.00 +0.032 C ATOM 32 C LIG 1 -2.837 -0.227 -0.749 0.00 0.00 +0.111 C ENDBRANCH 22 25 ENDBRANCH 3 22 TORSDOF 5