REMARK Name = BDB017950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.458 -1.115 -0.204 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.443 -1.068 0.773 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.117 -1.051 0.364 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.085 -0.931 1.185 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.163 -0.860 0.324 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.773 -1.056 -1.083 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.056 -0.895 2.400 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.268 -1.088 -0.966 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.714 -1.094 -1.931 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.395 -1.086 -3.231 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.065 -1.105 -1.562 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.299 0.102 -1.948 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.837 1.420 -1.741 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.325 2.487 -2.502 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.288 2.256 -3.478 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.896 3.567 -4.411 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.770 0.969 -3.697 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.285 -0.098 -2.933 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -2.352 -2.323 -1.421 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -1.754 -3.062 -2.472 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 3.934 -1.102 0.234 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 4.332 0.344 0.709 0.00 0.00 +0.025 C ATOM 23 C LIG 1 4.176 1.423 -0.385 0.00 0.00 +0.009 C ATOM 24 C LIG 1 4.822 2.735 0.049 0.00 0.00 +0.032 C ATOM 25 C LIG 1 6.333 2.589 0.230 0.00 0.00 +0.115 C ATOM 26 C LIG 1 6.771 1.162 0.573 0.00 0.00 +0.032 C ATOM 27 C LIG 1 5.722 0.419 1.400 0.00 0.00 +0.009 C BRANCH 25 28 ATOM 28 O LIG 1 6.768 3.492 1.245 0.00 0.00 -0.392 OA ATOM 29 H LIG 1 6.402 3.188 2.093 0.00 0.00 +0.210 HD ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 31 ATOM 30 C LIG 1 4.741 -3.148 -1.155 0.00 0.00 +0.007 C ATOM 31 C LIG 1 4.935 -1.670 -0.811 0.00 0.00 +0.036 C ENDBRANCH 21 31 BRANCH 21 32 ATOM 32 O LIG 1 4.044 -1.952 1.392 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 3.496 -2.742 1.240 0.00 0.00 +0.211 HD ENDBRANCH 21 32 ENDBRANCH 1 21 BRANCH 5 34 ATOM 34 C LIG 1 -3.570 -0.804 0.738 0.00 0.00 +0.110 C BRANCH 34 35 ATOM 35 C LIG 1 -3.968 0.604 1.170 0.00 0.00 -0.027 A ATOM 36 C LIG 1 -3.530 1.165 2.379 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -3.900 2.463 2.743 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -4.712 3.214 1.900 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -5.163 4.814 2.344 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -5.161 2.678 0.697 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -4.793 1.380 0.337 0.00 0.00 +0.007 A ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 -3.929 -1.898 1.767 0.00 0.00 +0.038 C BRANCH 42 43 ATOM 43 C LIG 1 -5.439 -2.024 1.979 0.00 0.00 +0.122 C BRANCH 43 44 ATOM 44 C LIG 1 -5.769 -3.146 2.924 0.00 0.00 +0.305 C ATOM 45 O LIG 1 -5.086 -4.120 3.187 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -6.992 -3.001 3.471 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -7.087 -3.786 4.052 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 5 34 TORSDOF 13