REMARK Name = BDB011282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.984 -0.793 -0.220 0.00 0.00 +0.055 A ATOM 2 N LIG 1 -0.163 -0.701 0.574 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -1.225 -0.591 -0.276 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.694 -0.406 -0.157 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.063 -0.519 -1.602 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.929 -0.568 -2.454 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.858 -0.500 -3.669 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.801 -0.654 -1.568 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.586 -0.770 -1.560 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.402 -0.752 -2.044 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.686 -1.500 -3.204 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.705 -2.141 -3.859 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.002 -1.700 -3.636 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.331 -2.629 -5.051 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.068 -1.175 -2.912 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.814 -0.465 -1.744 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.497 -0.264 -1.311 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 18 C LIG 1 4.433 0.209 0.889 0.00 0.00 -0.020 A ATOM 19 C LIG 1 3.106 0.281 0.454 0.00 0.00 +0.020 A ATOM 20 C LIG 1 2.360 -0.887 0.267 0.00 0.00 +0.060 A ATOM 21 C LIG 1 3.008 -2.106 0.488 0.00 0.00 +0.224 A ATOM 22 N LIG 1 4.291 -2.209 0.916 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 4.969 -1.055 1.098 0.00 0.00 +0.118 A BRANCH 21 24 ATOM 24 O LIG 1 2.278 -3.264 0.293 0.00 0.00 -0.479 OA ATOM 25 C LIG 1 3.071 -4.444 0.340 0.00 0.00 +0.279 C ENDBRANCH 21 24 BRANCH 18 26 ATOM 26 C LIG 1 5.257 1.450 1.082 0.00 0.00 +0.132 C BRANCH 26 30 ATOM 27 C LIG 1 7.588 2.165 -1.829 0.00 0.00 +0.128 C ATOM 28 N LIG 1 6.993 1.652 -0.620 0.00 0.00 -0.318 N ATOM 29 H LIG 1 7.577 1.132 0.023 0.00 0.00 +0.148 HD ATOM 30 C LIG 1 5.724 2.042 -0.237 0.00 0.00 +0.217 C ATOM 31 O LIG 1 5.017 2.790 -0.909 0.00 0.00 -0.275 OA ENDBRANCH 26 30 ENDBRANCH 18 26 ENDBRANCH 1 20 BRANCH 4 32 ATOM 32 C LIG 1 -3.042 0.931 0.481 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -2.765 2.153 -0.156 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -3.083 3.368 0.459 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.680 3.381 1.721 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -3.955 2.174 2.368 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -3.638 0.959 1.754 0.00 0.00 +0.007 A BRANCH 35 38 ATOM 38 C LIG 1 -4.009 4.625 2.353 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -4.283 5.624 2.875 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 4 32 BRANCH 2 40 ATOM 40 C LIG 1 -0.271 -0.687 2.032 0.00 0.00 +0.081 C ATOM 41 C LIG 1 0.218 0.626 2.642 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.346 -1.902 2.722 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 8