REMARK Name = BDB051225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.455 -1.324 -2.917 0.00 0.00 +0.064 C ATOM 2 C LIG 1 -2.559 -0.403 -1.747 0.00 0.00 +0.028 A ATOM 3 N LIG 1 -1.883 0.801 -1.680 0.00 0.00 -0.339 N ATOM 4 C LIG 1 -2.174 1.448 -0.489 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.059 0.629 0.216 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -3.545 1.083 1.460 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -3.113 2.312 1.971 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -2.211 3.108 1.269 0.00 0.00 +0.132 A ATOM 9 C LIG 1 -1.732 2.687 0.025 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -3.281 -0.549 -0.569 0.00 0.00 +0.050 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -4.129 -1.696 -0.248 0.00 0.00 +0.195 C ATOM 12 O LIG 1 -4.918 -2.175 -1.059 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -4.027 -2.317 1.103 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -2.828 -2.312 1.832 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -2.773 -2.915 3.092 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -3.908 -3.531 3.619 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -3.836 -4.271 5.170 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -5.098 -3.556 2.894 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -5.157 -2.955 1.634 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 3 20 ATOM 20 C LIG 1 -1.038 1.354 -2.742 0.00 0.00 +0.157 C BRANCH 20 21 ATOM 21 C LIG 1 0.348 0.754 -2.774 0.00 0.00 -0.024 A ATOM 22 C LIG 1 1.139 0.650 -1.618 0.00 0.00 +0.051 A ATOM 23 C LIG 1 2.431 0.115 -1.662 0.00 0.00 +0.122 A ATOM 24 C LIG 1 2.949 -0.313 -2.882 0.00 0.00 +0.046 A ATOM 25 C LIG 1 2.183 -0.201 -4.045 0.00 0.00 +0.004 A ATOM 26 C LIG 1 0.895 0.332 -3.993 0.00 0.00 +0.005 A BRANCH 23 27 ATOM 27 O LIG 1 3.058 0.069 -0.449 0.00 0.00 -0.477 OA BRANCH 27 28 ATOM 28 C LIG 1 4.395 -0.434 -0.377 0.00 0.00 +0.284 C BRANCH 28 29 ATOM 29 C LIG 1 5.015 0.023 0.966 0.00 0.00 +0.035 C ATOM 30 C LIG 1 4.933 1.547 1.122 0.00 0.00 +0.011 C ATOM 31 C LIG 1 6.473 -0.424 1.103 0.00 0.00 +0.011 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 4.412 -1.959 -0.476 0.00 0.00 +0.346 C ATOM 33 O LIG 1 5.099 -2.612 -1.248 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 3.585 -2.580 0.389 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 3.683 -3.532 0.179 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 8 36 ATOM 36 O LIG 1 -1.885 4.273 1.906 0.00 0.00 -0.406 OA BRANCH 36 37 ATOM 37 C LIG 1 -0.953 5.135 1.278 0.00 0.00 +0.575 C ATOM 38 F LIG 1 -1.414 5.569 0.085 0.00 0.00 -0.133 F ATOM 39 F LIG 1 0.238 4.524 1.104 0.00 0.00 -0.133 F ATOM 40 F LIG 1 -0.759 6.214 2.069 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 11