REMARK Name = BDB003239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.188 1.165 0.738 0.00 0.00 +0.107 A ATOM 2 C LIG 1 1.195 0.204 0.945 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.106 0.426 0.478 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -0.397 1.622 -0.232 0.00 0.00 +0.055 A ATOM 5 C LIG 1 0.612 2.579 -0.404 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.903 2.356 0.077 0.00 0.00 +0.030 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.158 -0.488 0.753 0.00 0.00 -0.280 N ATOM 8 H LIG 1 -2.095 -0.125 0.655 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.040 -1.791 1.199 0.00 0.00 +0.251 C ATOM 10 O LIG 1 -0.003 -2.406 1.416 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.313 -2.496 1.455 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -3.382 -2.518 0.570 0.00 0.00 +0.141 A ATOM 13 CL LIG 1 -3.368 -1.748 -0.972 0.00 0.00 -0.061 Cl ATOM 14 N LIG 1 -4.549 -3.162 0.809 0.00 0.00 -0.243 NA ATOM 15 C LIG 1 -4.645 -3.837 1.976 0.00 0.00 +0.112 A ATOM 16 C LIG 1 -3.627 -3.899 2.913 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -2.440 -3.221 2.644 0.00 0.00 +0.017 A ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 4 18 ATOM 18 N LIG 1 -1.689 1.785 -0.800 0.00 0.00 -0.280 N ATOM 19 H LIG 1 -2.269 0.958 -0.816 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -2.216 2.914 -1.399 0.00 0.00 +0.251 C ATOM 21 O LIG 1 -1.652 3.987 -1.575 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.596 2.781 -1.915 0.00 0.00 +0.074 A ATOM 23 C LIG 1 -4.642 2.196 -1.214 0.00 0.00 +0.141 A ATOM 24 CL LIG 1 -4.495 1.560 0.382 0.00 0.00 -0.061 Cl ATOM 25 N LIG 1 -5.902 2.073 -1.696 0.00 0.00 -0.243 NA ATOM 26 C LIG 1 -6.137 2.580 -2.925 0.00 0.00 +0.112 A ATOM 27 C LIG 1 -5.171 3.206 -3.695 0.00 0.00 +0.021 A ATOM 28 C LIG 1 -3.882 3.311 -3.178 0.00 0.00 +0.017 A ENDBRANCH 20 22 ENDBRANCH 4 18 BRANCH 1 29 ATOM 29 S LIG 1 3.825 0.854 1.355 0.00 0.00 +0.061 S ATOM 30 O LIG 1 4.704 1.888 0.850 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 3.696 0.601 2.774 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 N LIG 1 4.244 -0.598 0.573 0.00 0.00 -0.177 NA BRANCH 32 34 ATOM 33 C LIG 1 3.584 -1.685 -1.525 0.00 0.00 +0.022 C ATOM 34 C LIG 1 4.385 -0.553 -0.903 0.00 0.00 +0.106 C ENDBRANCH 32 34 BRANCH 32 35 ATOM 35 C LIG 1 5.250 -1.447 1.264 0.00 0.00 +0.106 C ATOM 36 C LIG 1 6.594 -0.761 1.448 0.00 0.00 +0.022 C ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 8