REMARK Name = BDB007443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.828 -1.021 0.957 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.642 0.220 0.050 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.301 1.453 0.665 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.255 1.957 -0.221 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.021 3.073 0.049 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.820 3.700 1.280 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.879 3.196 2.192 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -2.694 3.797 3.377 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.747 5.099 1.669 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.294 1.182 -1.365 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.868 1.356 -2.178 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.116 2.065 1.896 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.359 0.159 -1.323 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.131 -0.600 -2.251 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.113 0.271 -0.144 0.00 0.00 +0.067 C ATOM 16 C LIG 1 0.446 -0.262 1.190 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.694 -0.893 1.910 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.392 -1.812 2.258 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.452 1.578 -0.669 0.00 0.00 -0.021 A ATOM 20 C LIG 1 0.866 2.638 0.148 0.00 0.00 +0.027 A ATOM 21 C LIG 1 1.371 3.802 -0.427 0.00 0.00 +0.059 A ATOM 22 CL LIG 1 1.900 5.101 0.562 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 1.439 3.884 -1.806 0.00 0.00 +0.130 A ATOM 24 N LIG 1 1.045 2.890 -2.633 0.00 0.00 -0.262 NA ATOM 25 C LIG 1 0.566 1.767 -2.050 0.00 0.00 +0.114 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.580 -1.286 0.974 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.672 -0.777 0.311 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.795 0.235 0.271 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.514 -2.444 1.379 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.887 -1.544 0.143 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.886 -0.820 -0.759 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.413 0.487 -0.144 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 4.321 1.381 0.106 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 4.697 2.221 0.429 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.443 1.160 -1.065 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 7.605 0.359 -1.229 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 8.062 0.312 -0.372 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -1.797 -2.414 0.272 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -3.526 -3.589 1.728 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.137 -3.210 0.287 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.927 -4.514 -0.511 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.292 -2.431 -0.359 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10