REMARK Name = BDB010145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.057 -0.164 -0.080 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.749 0.152 -0.391 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.068 -0.715 0.305 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.824 -1.518 1.001 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.463 -2.539 1.789 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.860 -2.713 1.811 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.816 -1.979 1.175 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.440 -0.929 0.419 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.115 -1.144 0.787 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 5.445 -0.036 0.237 0.00 0.00 +0.161 C ATOM 11 O LIG 1 5.979 -0.105 -1.106 0.00 0.00 -0.371 OA ATOM 12 C LIG 1 5.085 0.363 -2.118 0.00 0.00 +0.179 C ATOM 13 C LIG 1 3.641 -0.080 -1.870 0.00 0.00 +0.136 C ATOM 14 N LIG 1 3.110 0.514 -0.614 0.00 0.00 -0.296 N ATOM 15 C LIG 1 4.189 0.853 0.356 0.00 0.00 +0.141 C BRANCH 10 16 ATOM 16 C LIG 1 5.217 -1.454 0.787 0.00 0.00 +0.192 C BRANCH 16 18 ATOM 17 C LIG 1 6.324 -3.412 1.499 0.00 0.00 +0.194 C ATOM 18 O LIG 1 6.487 -2.083 1.021 0.00 0.00 -0.380 OA ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -1.403 -3.844 2.645 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -0.752 -4.636 3.303 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.765 -3.877 2.574 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.073 -3.149 1.987 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.373 -0.121 -0.205 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.099 0.855 -0.140 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.821 -0.278 -0.031 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.259 -0.029 1.410 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.355 -1.610 -0.557 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.877 -1.673 -0.870 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.519 -2.569 -2.073 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.133 -1.895 -2.069 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.334 1.180 -1.335 0.00 0.00 +0.160 C BRANCH 31 32 ATOM 32 C LIG 1 -0.206 2.431 -0.675 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.380 2.983 0.472 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.132 4.152 1.044 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.226 4.810 0.467 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -1.802 4.271 -0.692 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.290 3.103 -1.263 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.795 6.060 1.094 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -2.831 5.786 1.935 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.281 6.940 0.176 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.885 6.754 1.832 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11