REMARK Name = BDB002130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.450 -0.715 -0.394 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -2.780 -0.240 -0.180 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -4.148 -0.819 -0.098 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -4.973 0.342 0.539 0.00 0.00 +0.010 C ATOM 5 C LIG 1 -4.183 1.654 0.263 0.00 0.00 +0.043 C ATOM 6 C LIG 1 -2.826 1.111 0.025 0.00 0.00 -0.004 A ATOM 7 S LIG 1 -1.339 1.859 -0.018 0.00 0.00 -0.077 S ATOM 8 C LIG 1 -0.557 0.360 -0.298 0.00 0.00 +0.084 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 -1.959 -2.986 -1.005 0.00 0.00 -0.325 N ATOM 10 H LIG 1 -2.860 -2.686 -1.341 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -1.616 -3.883 -1.322 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 -1.000 -2.080 -0.653 0.00 0.00 +0.244 C ATOM 13 O LIG 1 0.178 -2.424 -0.608 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 8 14 ATOM 14 N LIG 1 0.821 0.287 -0.420 0.00 0.00 -0.277 N ATOM 15 H LIG 1 1.213 -0.651 -0.542 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 1.747 1.308 -0.288 0.00 0.00 +0.246 C ATOM 17 O LIG 1 1.532 2.494 -0.058 0.00 0.00 -0.273 OA BRANCH 16 18 ATOM 18 C LIG 1 3.177 0.794 -0.536 0.00 0.00 +0.204 C ATOM 19 O LIG 1 3.311 -0.616 -0.281 0.00 0.00 -0.367 OA ATOM 20 C LIG 1 4.388 -0.809 0.644 0.00 0.00 +0.161 C ATOM 21 C LIG 1 5.242 0.433 0.555 0.00 0.00 +0.031 C ATOM 22 C LIG 1 4.204 1.504 0.334 0.00 0.00 +0.043 C ENDBRANCH 16 18 ENDBRANCH 8 14 TORSDOF 3