REMARK Name = BDB026563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.796 -2.224 -1.327 0.00 0.00 +0.076 C ATOM 2 C LIG 1 2.209 -2.784 -1.033 0.00 0.00 +0.037 C ATOM 3 C LIG 1 2.963 -2.047 0.100 0.00 0.00 +0.055 C ATOM 4 C LIG 1 4.352 -2.698 0.223 0.00 0.00 +0.024 C ATOM 5 N LIG 1 3.033 -0.597 -0.175 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 1.682 -0.029 -0.360 0.00 0.00 +0.086 C ATOM 7 C LIG 1 0.959 -0.701 -1.521 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.267 -2.811 -2.641 0.00 0.00 +0.311 C ATOM 9 O LIG 1 -0.237 -2.148 -3.536 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 0.347 -4.156 -2.746 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 0.697 -4.637 -1.976 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -0.182 -2.596 -0.180 0.00 0.00 +0.076 C BRANCH 12 15 ATOM 13 C LIG 1 -3.069 -0.286 -0.001 0.00 0.00 +0.126 A ATOM 14 N LIG 1 -1.825 -0.813 0.115 0.00 0.00 -0.234 NA ATOM 15 C LIG 1 -1.591 -2.074 -0.330 0.00 0.00 +0.081 A ATOM 16 C LIG 1 -2.586 -2.857 -0.888 0.00 0.00 +0.163 A ATOM 17 F LIG 1 -2.323 -4.112 -1.279 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -3.850 -2.310 -1.018 0.00 0.00 +0.081 A ATOM 19 CL LIG 1 -5.132 -3.226 -1.715 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 -4.098 -1.012 -0.580 0.00 0.00 +0.066 A BRANCH 13 21 ATOM 21 N LIG 1 -3.196 1.009 0.484 0.00 0.00 -0.283 N ATOM 22 H LIG 1 -2.274 1.362 0.718 0.00 0.00 +0.155 HD BRANCH 21 28 ATOM 23 C LIG 1 -7.621 3.073 1.461 0.00 0.00 +0.065 C ATOM 24 C LIG 1 -6.207 2.728 1.206 0.00 0.00 +0.035 A ATOM 25 N LIG 1 -5.202 3.649 1.279 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -5.270 4.638 1.497 0.00 0.00 +0.189 HD ATOM 27 N LIG 1 -3.987 3.135 1.044 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 -4.209 1.848 0.765 0.00 0.00 +0.146 A ATOM 29 C LIG 1 -5.585 1.542 0.882 0.00 0.00 +0.068 A ENDBRANCH 21 28 ENDBRANCH 13 21 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 30 ATOM 30 C LIG 1 3.742 0.150 0.891 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 C LIG 1 4.069 1.580 0.520 0.00 0.00 +0.003 A ATOM 32 C LIG 1 3.808 2.620 1.419 0.00 0.00 +0.146 A ATOM 33 F LIG 1 3.244 2.337 2.604 0.00 0.00 -0.204 F ATOM 34 C LIG 1 4.128 3.940 1.099 0.00 0.00 +0.076 A ATOM 35 CL LIG 1 3.799 5.216 2.209 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 4.725 4.238 -0.126 0.00 0.00 +0.023 A ATOM 37 C LIG 1 5.004 3.210 -1.027 0.00 0.00 +0.002 A ATOM 38 C LIG 1 4.684 1.889 -0.704 0.00 0.00 +0.008 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8