REMARK Name = BDB030212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.029 -0.482 -0.850 0.00 0.00 +0.046 S ATOM 2 O LIG 1 0.115 0.662 0.029 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 0.179 -1.834 -0.350 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 1.242 -0.273 -2.040 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 1.422 0.738 -2.169 0.00 0.00 +0.171 HD BRANCH 4 7 ATOM 6 C LIG 1 3.639 -0.174 -1.448 0.00 0.00 +0.262 C ATOM 7 N LIG 1 2.554 -0.993 -1.705 0.00 0.00 -0.228 N ATOM 8 H LIG 1 2.446 -1.894 -1.230 0.00 0.00 +0.171 HD ATOM 9 O LIG 1 3.624 1.023 -1.731 0.00 0.00 -0.269 OA BRANCH 6 12 ATOM 10 C LIG 1 7.163 -0.495 -0.082 0.00 0.00 -0.016 A ATOM 11 C LIG 1 5.992 0.007 -0.679 0.00 0.00 +0.024 A ATOM 12 C LIG 1 4.835 -0.782 -0.809 0.00 0.00 +0.075 A ATOM 13 C LIG 1 4.851 -2.091 -0.331 0.00 0.00 +0.154 A ATOM 14 F LIG 1 3.757 -2.863 -0.436 0.00 0.00 -0.203 F ATOM 15 C LIG 1 6.000 -2.606 0.266 0.00 0.00 +0.077 A ATOM 16 CL LIG 1 6.023 -4.222 0.860 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 7.146 -1.817 0.391 0.00 0.00 +0.031 A BRANCH 10 21 ATOM 18 C LIG 1 12.085 0.160 -0.825 0.00 0.00 +0.044 C ATOM 19 C LIG 1 10.775 0.667 -0.298 0.00 0.00 -0.050 A ATOM 20 C LIG 1 9.618 -0.120 -0.411 0.00 0.00 +0.012 A ATOM 21 C LIG 1 8.369 0.340 0.042 0.00 0.00 -0.018 A ATOM 22 C LIG 1 8.306 1.623 0.608 0.00 0.00 +0.008 A ATOM 23 C LIG 1 9.448 2.420 0.712 0.00 0.00 +0.001 A ATOM 24 C LIG 1 10.676 1.946 0.257 0.00 0.00 +0.003 A ENDBRANCH 10 21 ENDBRANCH 6 12 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 C LIG 1 -1.431 -0.382 -1.864 0.00 0.00 +0.210 C BRANCH 25 26 ATOM 26 C LIG 1 -2.743 -0.391 -1.071 0.00 0.00 +0.119 C ATOM 27 N LIG 1 -2.966 0.815 -0.241 0.00 0.00 -0.260 N ATOM 28 C LIG 1 -3.125 2.047 -0.853 0.00 0.00 +0.404 C ATOM 29 O LIG 1 -3.021 2.206 -2.062 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -3.249 0.589 1.182 0.00 0.00 +0.130 C ATOM 31 C LIG 1 -4.375 -0.441 1.350 0.00 0.00 +0.130 C ATOM 32 N LIG 1 -4.170 -1.642 0.534 0.00 0.00 -0.264 N ATOM 33 C LIG 1 -5.039 -2.713 0.562 0.00 0.00 +0.403 C ATOM 34 O LIG 1 -4.878 -3.732 -0.098 0.00 0.00 -0.226 OA ATOM 35 C LIG 1 -2.949 -1.701 -0.269 0.00 0.00 +0.135 C BRANCH 28 36 ATOM 36 O LIG 1 -3.401 3.035 0.033 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.554 4.411 -0.400 0.00 0.00 +0.107 C ATOM 38 C LIG 1 -4.757 4.571 -1.336 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -2.261 4.945 -1.026 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -3.832 5.194 0.893 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 28 36 BRANCH 33 41 ATOM 41 O LIG 1 -6.082 -2.491 1.402 0.00 0.00 -0.445 OA BRANCH 41 42 ATOM 42 C LIG 1 -7.117 -3.490 1.587 0.00 0.00 +0.107 C ATOM 43 C LIG 1 -8.079 -2.867 2.610 0.00 0.00 +0.055 C ATOM 44 C LIG 1 -6.549 -4.785 2.179 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -7.885 -3.742 0.284 0.00 0.00 +0.055 C ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 10