REMARK Name = BDB036906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.723 -2.257 0.965 0.00 0.00 +0.132 C ATOM 2 N LIG 1 -1.072 -1.088 0.324 0.00 0.00 -0.172 NA ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.901 0.152 0.246 0.00 0.00 +0.165 C ATOM 4 C LIG 1 -2.704 0.517 1.494 0.00 0.00 +0.238 C ATOM 5 O LIG 1 -2.547 0.014 2.603 0.00 0.00 -0.274 OA ATOM 6 N LIG 1 -3.682 1.469 1.310 0.00 0.00 -0.255 N ATOM 7 H LIG 1 -4.219 1.686 2.140 0.00 0.00 +0.158 HD ATOM 8 C LIG 1 -4.315 1.758 0.128 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -5.396 2.338 0.111 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.595 1.353 -1.136 0.00 0.00 +0.098 C ATOM 11 C LIG 1 -2.851 0.040 -0.949 0.00 0.00 +0.039 C ENDBRANCH 2 3 BRANCH 2 12 ATOM 12 S LIG 1 0.555 -0.846 0.821 0.00 0.00 +0.036 S ATOM 13 O LIG 1 0.568 0.289 1.720 0.00 0.00 -0.158 OA ATOM 14 O LIG 1 1.092 -2.137 1.197 0.00 0.00 -0.158 OA BRANCH 12 15 ATOM 15 C LIG 1 1.293 -0.366 -0.749 0.00 0.00 +0.220 C BRANCH 15 16 ATOM 16 C LIG 1 2.765 -0.106 -0.552 0.00 0.00 -0.025 A ATOM 17 C LIG 1 3.698 -1.142 -0.715 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.062 -0.903 -0.530 0.00 0.00 +0.020 A ATOM 19 C LIG 1 5.500 0.371 -0.179 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 7.181 0.666 0.046 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 4.587 1.408 -0.007 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.222 1.171 -0.192 0.00 0.00 +0.007 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 2 12 TORSDOF 4