REMARK Name = BDB031457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.464 -1.069 -0.170 0.00 0.00 +0.118 C ATOM 2 N LIG 1 -1.045 0.255 0.212 0.00 0.00 -0.275 N ATOM 3 C LIG 1 -0.063 1.248 0.188 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.131 2.409 0.547 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.198 0.648 -0.230 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.432 1.264 -0.373 0.00 0.00 +0.019 A ATOM 7 C LIG 1 3.552 0.470 -0.679 0.00 0.00 -0.016 A ATOM 8 C LIG 1 3.365 -0.928 -0.800 0.00 0.00 +0.007 A ATOM 9 C LIG 1 2.107 -1.525 -0.640 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.013 -0.717 -0.364 0.00 0.00 -0.005 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -0.662 -2.136 0.933 0.00 0.00 -0.014 A ATOM 12 C LIG 1 -1.642 -3.143 0.823 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.827 -4.074 1.843 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -2.765 -5.022 1.703 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -1.059 -4.020 2.996 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -1.243 -4.914 3.976 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -0.098 -3.030 3.148 0.00 0.00 +0.041 A ATOM 18 C LIG 1 0.095 -2.092 2.128 0.00 0.00 +0.009 A ENDBRANCH 1 11 BRANCH 1 21 ATOM 19 C LIG 1 -3.416 -0.598 -1.778 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -2.259 -1.365 -2.292 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -0.921 -1.584 -1.586 0.00 0.00 +0.099 C ATOM 22 C LIG 1 -1.040 -0.621 -2.760 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 O LIG 1 -0.334 -2.868 -1.958 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 0.396 -2.745 -2.591 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 7 25 ATOM 25 C LIG 1 4.932 1.106 -0.850 0.00 0.00 +0.085 C ATOM 26 C LIG 1 4.928 2.140 -1.982 0.00 0.00 +0.046 C ATOM 27 C LIG 1 5.406 1.739 0.464 0.00 0.00 +0.046 C BRANCH 25 28 ATOM 28 O LIG 1 5.888 0.099 -1.205 0.00 0.00 -0.385 OA ATOM 29 H LIG 1 6.752 0.534 -1.302 0.00 0.00 +0.211 HD ENDBRANCH 25 28 ENDBRANCH 7 25 BRANCH 2 30 ATOM 30 C LIG 1 -2.120 0.356 1.212 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -3.036 1.570 1.151 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -4.210 1.436 0.479 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -5.046 2.503 0.451 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -4.783 3.706 1.083 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -5.895 5.010 1.003 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -3.597 3.827 1.790 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -2.717 2.745 1.833 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7