REMARK Name = BDB002656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.270 -0.811 1.266 0.00 0.00 +0.177 A ATOM 2 C LIG 1 -0.151 -0.880 2.085 0.00 0.00 +0.119 A ATOM 3 S LIG 1 -0.612 -1.191 3.716 0.00 0.00 -0.088 S ATOM 4 C LIG 1 -2.268 -1.250 3.321 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -2.486 -1.029 1.981 0.00 0.00 +0.057 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 1.278 -0.725 1.791 0.00 0.00 +0.259 C ATOM 7 N LIG 1 1.581 -0.666 0.436 0.00 0.00 -0.281 N ATOM 8 H LIG 1 0.797 -0.765 -0.196 0.00 0.00 +0.155 HD ATOM 9 O LIG 1 2.129 -0.653 2.674 0.00 0.00 -0.269 OA BRANCH 7 10 ATOM 10 C LIG 1 2.842 -0.503 -0.174 0.00 0.00 +0.035 A ATOM 11 C LIG 1 2.871 -0.479 -1.575 0.00 0.00 +0.044 A ATOM 12 C LIG 1 4.079 -0.317 -2.266 0.00 0.00 +0.061 A ATOM 13 CL LIG 1 4.019 -0.298 -3.993 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 5.274 -0.178 -1.557 0.00 0.00 +0.059 A ATOM 15 CL LIG 1 6.801 0.026 -2.337 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 5.251 -0.200 -0.162 0.00 0.00 +0.023 A ATOM 17 C LIG 1 4.042 -0.361 0.525 0.00 0.00 +0.025 A ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 18 ATOM 18 O LIG 1 -1.132 -0.551 -0.057 0.00 0.00 -0.332 OA BRANCH 18 19 ATOM 19 S LIG 1 -2.365 -0.344 -1.105 0.00 0.00 +0.194 S ATOM 20 O LIG 1 -1.778 0.033 -2.375 0.00 0.00 -0.119 OA ATOM 21 O LIG 1 -3.249 -1.487 -1.023 0.00 0.00 -0.119 OA BRANCH 19 23 ATOM 22 C LIG 1 -2.418 2.265 -0.490 0.00 0.00 +0.134 C ATOM 23 N LIG 1 -3.217 1.022 -0.532 0.00 0.00 -0.153 NA ATOM 24 C LIG 1 -4.514 1.228 -1.214 0.00 0.00 +0.134 C ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 5