REMARK Name = BDB008050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.132 -0.570 -1.130 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.256 -0.484 0.350 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.920 -0.153 0.098 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -0.466 0.634 1.218 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -1.533 0.752 2.107 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.448 1.454 3.317 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.226 2.053 3.630 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.864 1.956 2.774 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -0.070 2.923 5.108 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 0.756 1.250 1.570 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.587 0.063 1.568 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.495 -0.044 2.004 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -3.176 -1.263 -0.450 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -2.945 -1.706 -1.566 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.347 -1.417 0.230 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.152 -3.668 -0.158 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -5.355 -2.191 -0.438 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.914 0.493 -1.589 0.00 0.00 +0.239 C ATOM 19 N LIG 1 0.379 1.752 -1.831 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -0.549 1.933 -1.465 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.094 0.223 -1.795 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 1.145 2.919 -2.299 0.00 0.00 +0.026 C ATOM 23 C LIG 1 0.161 4.090 -2.475 0.00 0.00 +0.031 C ATOM 24 C LIG 1 2.211 3.330 -1.273 0.00 0.00 +0.031 C ATOM 25 C LIG 1 1.802 2.639 -3.661 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 0.432 -1.930 -1.020 0.00 0.00 -0.284 N ATOM 27 C LIG 1 0.719 -2.612 -2.190 0.00 0.00 +0.329 C ATOM 28 O LIG 1 1.153 -3.754 -2.268 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 0.658 -2.607 0.257 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 1.815 -2.087 1.068 0.00 0.00 +0.008 A ATOM 31 C LIG 1 1.693 -1.983 2.460 0.00 0.00 +0.128 A ATOM 32 F LIG 1 0.535 -2.307 3.055 0.00 0.00 -0.205 F ATOM 33 C LIG 1 2.748 -1.542 3.256 0.00 0.00 +0.041 A ATOM 34 C LIG 1 3.965 -1.214 2.664 0.00 0.00 +0.041 A ATOM 35 C LIG 1 4.109 -1.342 1.286 0.00 0.00 +0.124 A ATOM 36 F LIG 1 5.285 -1.041 0.721 0.00 0.00 -0.205 F ATOM 37 C LIG 1 3.055 -1.783 0.489 0.00 0.00 +0.046 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9