REMARK Name = BDB007331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.055 0.598 -0.372 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.069 -0.597 0.599 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.351 -1.404 0.638 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.809 -1.491 1.956 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.954 -2.172 2.316 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.680 -2.781 1.291 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.253 -2.679 -0.042 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -5.964 -3.247 -1.028 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -7.122 -3.640 1.681 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.982 -0.764 2.793 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.122 -0.620 3.784 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.091 -1.982 -0.381 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.971 -0.134 2.085 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.151 0.635 2.561 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.742 -1.345 0.281 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.141 -0.259 -0.386 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.638 1.020 -0.393 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.448 1.487 0.507 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.878 -2.617 -0.549 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.824 -3.860 0.106 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.973 -5.049 -0.608 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.914 -6.556 0.220 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.175 -5.025 -1.984 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.230 -3.802 -2.650 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.086 -2.607 -1.939 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.492 -0.059 0.331 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.042 1.187 0.110 0.00 0.00 -0.313 N ATOM 28 H LIG 1 1.523 1.829 -0.482 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.057 -0.939 0.973 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.329 1.576 0.651 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 4.502 1.030 -0.183 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 5.808 1.482 0.312 0.00 0.00 -0.298 NA ATOM 33 C LIG 1 6.159 0.899 1.618 0.00 0.00 +0.115 C ATOM 34 C LIG 1 7.696 0.905 1.664 0.00 0.00 +0.130 C ATOM 35 C LIG 1 8.128 1.343 0.271 0.00 0.00 +0.048 C ATOM 36 C LIG 1 6.899 1.078 -0.582 0.00 0.00 +0.087 C BRANCH 34 37 ATOM 37 O LIG 1 8.211 -0.401 1.916 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 7.866 -0.687 2.780 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 39 ATOM 39 C LIG 1 -3.014 1.751 -0.003 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -4.275 3.860 -0.488 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.273 2.846 -1.081 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -1.994 3.606 -1.464 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.898 2.238 -2.348 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 8