REMARK Name = BDB053853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.420 -0.951 0.005 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.735 -0.906 0.469 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -2.099 -1.617 1.415 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.753 -0.002 -0.239 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -4.116 0.102 0.524 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -4.950 -1.189 0.337 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -5.026 -1.668 -1.112 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -3.709 -1.775 -1.733 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -3.173 -2.503 -1.254 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -2.992 -0.500 -1.672 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -4.842 1.415 0.155 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -6.112 1.468 -0.443 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -6.710 2.693 -0.747 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -7.918 2.702 -1.327 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.070 3.888 -0.452 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -6.651 5.059 -0.748 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -4.829 3.876 0.163 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -4.227 2.651 0.469 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -3.894 0.256 1.940 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -3.391 -0.532 2.236 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 0.457 -1.974 0.549 0.00 0.00 +0.077 C ATOM 22 C LIG 1 1.314 -2.848 -0.332 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.140 -3.440 0.381 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.210 0.060 -0.863 0.00 0.00 +0.144 C BRANCH 24 27 ATOM 25 C LIG 1 3.885 0.896 -0.223 0.00 0.00 -0.047 A ATOM 26 C LIG 1 2.710 0.341 -0.751 0.00 0.00 +0.010 A ATOM 27 C LIG 1 1.440 0.708 -0.263 0.00 0.00 -0.012 A ATOM 28 C LIG 1 1.373 1.655 0.769 0.00 0.00 +0.046 A ATOM 29 CL LIG 1 -0.131 2.188 1.427 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 2.540 2.211 1.301 0.00 0.00 +0.020 A ATOM 31 C LIG 1 3.789 1.831 0.811 0.00 0.00 +0.005 A BRANCH 25 32 ATOM 32 C LIG 1 5.236 0.462 -0.740 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 5.756 -0.763 0.017 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 C LIG 1 7.097 -1.245 -0.532 0.00 0.00 +0.160 C BRANCH 34 36 ATOM 35 C LIG 1 8.671 -0.021 0.764 0.00 0.00 +0.193 C ATOM 36 O LIG 1 8.091 -0.223 -0.518 0.00 0.00 -0.383 OA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10