REMARK Name = BDB011283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.088 -1.276 0.491 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.158 -0.605 -0.306 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -1.079 -0.988 0.124 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.488 -0.677 -0.230 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.183 -1.615 0.709 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -2.277 -2.328 1.538 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.490 -3.156 2.408 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.969 -1.903 1.123 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.385 -2.099 1.376 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.605 -1.774 0.728 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.422 -1.343 -0.333 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.878 -0.831 -1.448 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.814 -1.482 -0.286 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.789 -0.945 -1.603 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.427 -2.064 0.818 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.641 -2.510 1.874 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.248 -2.368 1.827 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 18 C LIG 1 4.547 0.022 1.050 0.00 0.00 +0.051 A ATOM 19 N LIG 1 5.325 -0.822 0.331 0.00 0.00 -0.256 NA ATOM 20 C LIG 1 4.703 -1.840 -0.316 0.00 0.00 +0.157 A ATOM 21 C LIG 1 3.330 -2.056 -0.314 0.00 0.00 +0.147 A ATOM 22 C LIG 1 2.545 -1.143 0.405 0.00 0.00 +0.043 A ATOM 23 C LIG 1 3.165 -0.107 1.110 0.00 0.00 +0.037 A BRANCH 21 24 ATOM 24 O LIG 1 2.681 -3.063 -0.973 0.00 0.00 -0.493 OA ATOM 25 C LIG 1 3.484 -4.068 -1.578 0.00 0.00 +0.277 C ENDBRANCH 21 24 BRANCH 18 26 ATOM 26 C LIG 1 5.237 1.163 1.743 0.00 0.00 +0.151 C BRANCH 26 30 ATOM 27 C LIG 1 6.134 3.452 -1.133 0.00 0.00 +0.128 C ATOM 28 N LIG 1 6.118 2.400 -0.150 0.00 0.00 -0.318 N ATOM 29 H LIG 1 6.496 1.493 -0.412 0.00 0.00 +0.148 HD ATOM 30 C LIG 1 5.205 2.409 0.885 0.00 0.00 +0.219 C ATOM 31 O LIG 1 4.427 3.334 1.099 0.00 0.00 -0.275 OA ENDBRANCH 26 30 ENDBRANCH 18 26 ENDBRANCH 1 22 BRANCH 4 32 ATOM 32 C LIG 1 -2.837 0.785 0.018 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -2.780 1.351 1.304 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -3.093 2.698 1.508 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.466 3.503 0.429 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -3.525 2.954 -0.854 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -3.211 1.607 -1.057 0.00 0.00 +0.007 A BRANCH 35 38 ATOM 38 C LIG 1 -3.790 4.884 0.637 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -4.053 6.002 0.803 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 4 32 BRANCH 2 40 ATOM 40 C LIG 1 0.390 0.333 -1.405 0.00 0.00 +0.081 C ATOM 41 C LIG 1 1.303 -0.204 -2.508 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.835 1.711 -0.917 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 8