REMARK Name = BDB019839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.847 -0.229 -0.500 0.00 0.00 +0.072 A ATOM 2 N LIG 1 0.433 0.178 -0.339 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 0.640 1.502 -0.098 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -0.372 2.447 -0.009 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -1.690 2.021 -0.181 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -1.921 0.660 -0.431 0.00 0.00 +0.033 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 0.625 -1.719 -2.672 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -0.352 -2.389 -1.741 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -1.039 -1.674 -0.727 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -1.936 -2.387 0.102 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -2.142 -3.758 -0.058 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -1.450 -4.438 -1.046 0.00 0.00 +0.124 A ATOM 13 F LIG 1 -1.639 -5.755 -1.199 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -0.560 -3.773 -1.880 0.00 0.00 +0.042 A ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 2.069 1.913 0.082 0.00 0.00 +0.263 C ATOM 16 N LIG 1 2.971 0.887 -0.084 0.00 0.00 -0.306 N ATOM 17 H LIG 1 2.569 -0.043 -0.183 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 2.380 3.065 0.360 0.00 0.00 -0.269 OA BRANCH 16 19 ATOM 19 C LIG 1 4.371 1.044 0.204 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 5.160 -0.098 -0.379 0.00 0.00 -0.029 A ATOM 21 C LIG 1 5.525 -0.084 -1.734 0.00 0.00 +0.026 A ATOM 22 C LIG 1 6.229 -1.155 -2.296 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 6.640 -1.056 -3.971 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 6.568 -2.256 -1.503 0.00 0.00 +0.059 A ATOM 25 CL LIG 1 7.433 -3.616 -2.126 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 6.198 -2.282 -0.155 0.00 0.00 +0.022 A ATOM 27 C LIG 1 5.495 -1.211 0.403 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -2.839 2.997 -0.069 0.00 0.00 +0.160 C BRANCH 28 29 ATOM 29 N LIG 1 -3.601 2.764 1.139 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -4.760 1.982 1.237 0.00 0.00 +0.204 A ATOM 31 N LIG 1 -5.444 1.401 0.319 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 -5.048 1.604 -0.596 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -5.036 1.951 2.606 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -6.125 1.198 3.176 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -4.071 2.658 3.304 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -3.200 3.155 2.415 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 6