REMARK Name = BDB017930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.915 0.473 -1.179 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.074 1.431 -0.586 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.703 1.234 -0.645 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.359 2.102 -0.138 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.560 1.510 -0.468 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.390 0.214 -1.139 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.157 3.146 0.452 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.111 0.133 -1.249 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.920 -0.797 -1.860 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.392 -1.859 -2.479 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.306 -0.641 -1.817 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.048 0.214 -2.530 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.875 1.296 -3.420 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.437 1.276 -4.701 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.175 0.172 -5.117 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.861 0.143 -6.694 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.363 -0.909 -4.259 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.799 -0.890 -2.979 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.442 0.587 -1.142 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.856 -0.309 0.009 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.636 -1.426 -0.251 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 5.851 -1.984 0.919 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.264 -1.274 1.925 0.00 0.00 -0.339 N ATOM 24 C LIG 1 5.320 -1.608 3.325 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.628 -0.201 1.369 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 6.508 2.125 -1.119 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.988 2.025 -0.995 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.941 0.070 -2.386 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.585 -0.619 -2.115 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.057 -0.728 -0.300 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.358 -1.805 0.289 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -2.349 -2.767 0.940 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -1.628 -3.487 1.947 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -0.420 -2.767 2.220 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -0.513 -1.445 1.492 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -2.852 2.068 -0.097 0.00 0.00 +0.147 C BRANCH 36 37 ATOM 37 C LIG 1 -3.378 1.559 1.234 0.00 0.00 -0.025 A ATOM 38 C LIG 1 -4.488 0.686 1.340 0.00 0.00 -0.016 A ATOM 39 C LIG 1 -4.866 0.228 2.618 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -4.191 0.642 3.773 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -3.122 1.527 3.665 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -2.719 1.977 2.408 0.00 0.00 +0.007 A BRANCH 40 43 ATOM 43 C LIG 1 -4.600 0.160 5.059 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -4.928 -0.224 6.102 0.00 0.00 -0.191 NA ENDBRANCH 40 43 BRANCH 38 45 ATOM 45 C LIG 1 -5.252 0.231 0.115 0.00 0.00 +0.191 C BRANCH 45 46 ATOM 46 O LIG 1 -6.395 -0.549 0.449 0.00 0.00 -0.390 OA ATOM 47 H LIG 1 -6.828 -0.788 -0.388 0.00 0.00 +0.210 HD ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12