REMARK Name = BDB031206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.093 -0.122 -0.204 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -0.452 0.616 0.873 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.422 1.315 1.708 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.805 1.281 1.490 0.00 0.00 +0.041 A ATOM 5 BR LIG 1 2.910 2.264 2.691 0.00 0.00 -0.048 Br ATOM 6 C LIG 1 2.358 0.550 0.423 0.00 0.00 +0.047 A ATOM 7 C LIG 1 1.478 -0.152 -0.418 0.00 0.00 +0.071 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 3.755 0.511 0.227 0.00 0.00 -0.329 N ATOM 9 C LIG 1 4.338 -0.779 0.603 0.00 0.00 +0.106 C ATOM 10 C LIG 1 5.861 -0.658 0.638 0.00 0.00 +0.038 C ATOM 11 C LIG 1 6.436 -0.152 -0.708 0.00 0.00 +0.060 C ATOM 12 C LIG 1 5.712 1.167 -1.075 0.00 0.00 +0.038 C ATOM 13 C LIG 1 4.192 0.999 -1.081 0.00 0.00 +0.106 C BRANCH 11 14 ATOM 14 N LIG 1 7.918 0.018 -0.639 0.00 0.00 -0.297 NA ATOM 15 C LIG 1 8.519 0.564 -1.880 0.00 0.00 +0.100 C ATOM 16 C LIG 1 8.524 -0.421 -3.075 0.00 0.00 +0.099 C ATOM 17 N LIG 1 9.149 -1.732 -2.798 0.00 0.00 -0.303 NA ATOM 18 C LIG 1 10.609 -1.635 -2.809 0.00 0.00 +0.105 C ATOM 19 C LIG 1 8.659 -2.263 -1.508 0.00 0.00 +0.099 C ATOM 20 C LIG 1 8.645 -1.242 -0.343 0.00 0.00 +0.100 C ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 22 ATOM 21 C LIG 1 -0.352 -1.474 -2.126 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -0.834 -0.786 -0.978 0.00 0.00 -0.493 OA ENDBRANCH 1 22 BRANCH 2 23 ATOM 23 N LIG 1 -1.846 0.608 1.044 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -2.345 0.036 0.373 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.731 1.208 1.927 0.00 0.00 +0.221 A ATOM 26 N LIG 1 -4.022 0.888 1.744 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 -4.958 1.435 2.551 0.00 0.00 +0.142 A ATOM 28 C LIG 1 -4.598 2.309 3.567 0.00 0.00 +0.076 A ATOM 29 BR LIG 1 -5.828 3.105 4.757 0.00 0.00 -0.045 Br ATOM 30 C LIG 1 -3.257 2.579 3.685 0.00 0.00 +0.133 A ATOM 31 N LIG 1 -2.315 2.046 2.884 0.00 0.00 -0.221 NA BRANCH 27 32 ATOM 32 N LIG 1 -6.323 1.091 2.379 0.00 0.00 -0.298 N ATOM 33 H LIG 1 -6.897 1.945 2.436 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -6.891 0.095 1.553 0.00 0.00 +0.043 A ATOM 35 C LIG 1 -8.176 0.267 1.000 0.00 0.00 +0.033 A ATOM 36 C LIG 1 -8.746 -0.761 0.223 0.00 0.00 +0.016 A ATOM 37 C LIG 1 -8.062 -1.958 -0.016 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -8.696 -3.055 -0.818 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -6.804 -2.136 0.557 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.231 -1.123 1.331 0.00 0.00 +0.024 A BRANCH 35 41 ATOM 41 P LIG 1 -9.088 1.768 1.243 0.00 0.00 +0.112 P ATOM 42 O LIG 1 -8.368 2.836 2.036 0.00 0.00 -0.317 OA ATOM 43 C LIG 1 -9.575 2.433 -0.355 0.00 0.00 +0.086 C ATOM 44 C LIG 1 -10.662 1.387 2.022 0.00 0.00 +0.086 C ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 23 25 ENDBRANCH 2 23 TORSDOF 8