REMARK Name = BDB023562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.331 -0.834 0.435 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -1.638 0.386 1.195 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.503 1.017 1.670 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.429 2.046 2.312 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.650 0.246 1.213 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.999 0.497 1.410 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.945 -0.384 0.842 0.00 0.00 -0.008 A ATOM 8 C LIG 1 2.461 -1.484 0.093 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.090 -1.698 -0.087 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.680 -2.751 -0.804 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.181 -0.824 0.469 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.850 -0.853 -1.005 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.711 -1.863 -1.469 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.177 -1.866 -2.789 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.779 -0.864 -3.668 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.361 -0.863 -5.287 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.910 0.135 -3.246 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.447 0.138 -1.927 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 4.441 -0.115 1.026 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.364 -1.322 0.816 0.00 0.00 +0.052 C BRANCH 19 21 ATOM 21 C LIG 1 4.749 0.992 0.057 0.00 0.00 +0.025 A ATOM 22 C LIG 1 4.748 0.976 -1.329 0.00 0.00 +0.114 A ATOM 23 N LIG 1 5.099 2.230 -1.734 0.00 0.00 -0.274 N ATOM 24 C LIG 1 5.231 2.701 -3.091 0.00 0.00 +0.172 C ATOM 25 N LIG 1 5.338 3.072 -0.717 0.00 0.00 -0.180 NA ATOM 26 C LIG 1 5.132 2.321 0.368 0.00 0.00 +0.141 A ENDBRANCH 19 21 BRANCH 19 27 ATOM 27 O LIG 1 4.659 0.306 2.379 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 4.186 -0.322 2.950 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 7 19 BRANCH 1 29 ATOM 29 O LIG 1 -1.611 -2.026 1.181 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.797 -2.096 1.952 0.00 0.00 +0.194 C BRANCH 30 32 ATOM 31 C LIG 1 -1.777 -3.870 3.463 0.00 0.00 +0.040 C ATOM 32 C LIG 1 -2.941 -3.503 2.550 0.00 0.00 +0.137 C BRANCH 32 33 ATOM 33 O LIG 1 -4.163 -3.593 3.281 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 -4.060 -3.095 4.110 0.00 0.00 +0.210 HD ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 1 29 BRANCH 2 35 ATOM 35 C LIG 1 -2.949 1.025 1.280 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 -3.287 1.954 0.134 0.00 0.00 +0.059 A ATOM 37 N LIG 1 -4.277 1.553 -0.706 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 -4.571 2.360 -1.756 0.00 0.00 +0.131 A ATOM 39 C LIG 1 -3.929 3.560 -2.006 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -4.349 4.521 -3.364 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -2.932 3.969 -1.131 0.00 0.00 +0.023 A ATOM 42 C LIG 1 -2.605 3.158 -0.043 0.00 0.00 +0.026 A ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 10