REMARK Name = BDB033449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.411 -1.623 -0.087 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.839 -0.384 0.402 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -1.965 0.281 -0.099 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.064 1.508 0.629 0.00 0.00 +0.077 A ATOM 5 C LIG 1 -1.031 1.551 1.541 0.00 0.00 +0.102 A ATOM 6 C LIG 1 -2.713 -0.330 -1.142 0.00 0.00 -0.040 A ATOM 7 C LIG 1 -3.936 0.300 -1.757 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -2.274 -1.579 -1.629 0.00 0.00 +0.006 A ATOM 9 N LIG 1 -0.310 0.398 1.407 0.00 0.00 -0.358 N ATOM 10 H LIG 1 0.498 0.141 1.958 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 -1.143 -2.210 -1.116 0.00 0.00 +0.027 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 0.800 -2.214 0.396 0.00 0.00 -0.214 N ATOM 13 H LIG 1 0.717 -3.229 0.494 0.00 0.00 +0.174 HD BRANCH 12 14 ATOM 14 S LIG 1 2.182 -1.947 -0.574 0.00 0.00 +0.080 S ATOM 15 O LIG 1 1.898 -2.395 -1.919 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 3.295 -2.499 0.169 0.00 0.00 -0.149 OA BRANCH 14 19 ATOM 17 C LIG 1 3.886 0.278 1.468 0.00 0.00 +0.068 C ATOM 18 C LIG 1 3.162 0.649 0.224 0.00 0.00 +0.073 A ATOM 19 C LIG 1 2.491 -0.211 -0.631 0.00 0.00 +0.169 A ATOM 20 S LIG 1 1.837 0.675 -1.947 0.00 0.00 -0.040 S ATOM 21 C LIG 1 2.446 2.108 -1.261 0.00 0.00 +0.146 A ATOM 22 BR LIG 1 2.163 3.821 -2.075 0.00 0.00 -0.021 Br ATOM 23 N LIG 1 3.112 1.987 -0.137 0.00 0.00 -0.235 NA ENDBRANCH 14 19 ENDBRANCH 12 14 ENDBRANCH 1 12 BRANCH 4 24 ATOM 24 C LIG 1 -3.042 2.540 0.475 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.837 3.377 0.349 0.00 0.00 -0.191 NA ENDBRANCH 4 24 TORSDOF 4