REMARK Name = BDB023526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.064 -0.750 0.834 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.334 0.443 1.018 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.998 0.474 0.651 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.055 1.585 0.716 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.177 1.119 0.281 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.099 -0.270 -0.205 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.359 2.718 1.038 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.341 -0.610 0.095 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.037 -1.785 -0.088 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.438 -2.863 -0.608 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.387 -1.860 0.272 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.379 -0.450 -1.705 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.049 -1.591 -2.186 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.283 -1.771 -3.553 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.835 -0.820 -4.463 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.121 -1.041 -6.145 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.144 0.304 -4.020 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.910 0.483 -2.653 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.546 -0.805 1.210 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.061 -2.192 1.619 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 6.900 2.181 -2.107 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.288 1.055 -1.445 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.229 -0.131 -2.072 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.594 -0.917 -1.202 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.255 -0.251 0.003 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.733 1.034 -0.200 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.747 0.036 2.354 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 5.709 0.138 2.450 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.813 -1.169 0.646 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.181 -0.876 0.903 0.00 0.00 +0.198 C BRANCH 30 31 ATOM 31 C LIG 1 -3.872 -2.167 1.261 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -4.803 -2.841 0.289 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -5.353 -2.179 1.521 0.00 0.00 +0.040 C BRANCH 31 34 ATOM 34 O LIG 1 -3.095 -3.055 2.083 0.00 0.00 -0.386 OA ATOM 35 H LIG 1 -2.148 -2.943 1.872 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.237 2.060 -0.080 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -3.137 2.473 1.068 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -4.427 2.040 1.021 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -5.247 2.406 2.039 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -4.847 3.187 3.109 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -5.946 3.605 4.358 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -3.532 3.628 3.144 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -2.665 3.270 2.110 0.00 0.00 +0.026 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10