REMARK Name = BDB039841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.867 1.687 0.866 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.392 2.316 1.501 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.196 0.720 0.108 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -0.800 -0.121 -0.540 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.246 0.801 0.218 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.980 -0.229 -0.312 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 3.295 0.045 -0.097 0.00 0.00 +0.138 A ATOM 8 C LIG 1 3.430 1.250 0.568 0.00 0.00 +0.021 A ATOM 9 C LIG 1 4.722 1.690 0.875 0.00 0.00 +0.013 A ATOM 10 C LIG 1 5.814 0.887 0.488 0.00 0.00 +0.024 A ATOM 11 C LIG 1 5.676 -0.336 -0.204 0.00 0.00 +0.033 A ATOM 12 C LIG 1 4.364 -0.765 -0.487 0.00 0.00 +0.070 A ATOM 13 C LIG 1 2.111 1.734 0.769 0.00 0.00 +0.063 A BRANCH 11 14 ATOM 14 N LIG 1 6.796 -1.108 -0.551 0.00 0.00 -0.336 N ATOM 15 C LIG 1 8.091 -0.439 -0.687 0.00 0.00 +0.129 C ATOM 16 C LIG 1 6.614 -2.295 -1.385 0.00 0.00 +0.129 C ENDBRANCH 11 14 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 S LIG 1 -2.511 1.932 0.800 0.00 0.00 +0.078 S ATOM 18 O LIG 1 -2.834 2.195 -0.586 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -2.776 2.908 1.836 0.00 0.00 -0.150 OA BRANCH 17 21 ATOM 20 C LIG 1 -4.267 -0.189 0.633 0.00 0.00 +0.146 A ATOM 21 C LIG 1 -3.212 0.407 1.327 0.00 0.00 +0.149 A ATOM 22 C LIG 1 -2.664 -0.214 2.460 0.00 0.00 +0.049 A ATOM 23 C LIG 1 -3.172 -1.436 2.865 0.00 0.00 +0.038 A ATOM 24 BR LIG 1 -2.469 -2.322 4.370 0.00 0.00 -0.049 Br ATOM 25 C LIG 1 -4.207 -1.983 2.134 0.00 0.00 +0.128 A ATOM 26 N LIG 1 -4.758 -1.383 1.051 0.00 0.00 -0.237 NA BRANCH 20 27 ATOM 27 N LIG 1 -4.922 0.459 -0.418 0.00 0.00 -0.325 N ATOM 28 H LIG 1 -4.239 0.910 -1.036 0.00 0.00 +0.148 HD BRANCH 27 30 ATOM 29 C LIG 1 -7.290 -0.187 -0.454 0.00 0.00 +0.027 C ATOM 30 C LIG 1 -5.939 -0.290 -1.163 0.00 0.00 +0.066 C ATOM 31 C LIG 1 -6.054 0.308 -2.568 0.00 0.00 +0.027 C ENDBRANCH 27 30 ENDBRANCH 20 27 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 6