REMARK Name = BDB056643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.051 -0.284 0.456 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.645 0.653 -0.448 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.092 0.188 -0.782 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.910 -0.164 0.470 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.125 -0.754 1.666 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.848 -2.059 2.102 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.659 -1.099 1.339 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.118 -2.055 1.903 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.605 2.124 -0.013 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.164 2.549 1.249 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.138 3.904 1.593 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.545 4.862 0.670 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.520 6.528 1.093 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.964 4.474 -0.597 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.987 3.118 -0.937 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.135 -0.881 -1.875 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.351 -0.476 -3.207 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.387 -1.412 -4.243 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.650 -0.884 -5.859 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.207 -2.764 -3.978 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.987 -3.182 -2.668 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.950 -2.248 -1.627 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.497 -0.626 0.229 0.00 0.00 +0.078 C BRANCH 23 25 ATOM 24 C LIG 1 1.605 -1.529 -2.221 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.653 -1.830 -0.730 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.401 0.596 -0.075 0.00 0.00 +0.043 C BRANCH 26 27 ATOM 27 C LIG 1 3.944 0.478 0.140 0.00 0.00 +0.053 C ATOM 28 C LIG 1 4.295 -0.202 1.473 0.00 0.00 +0.027 C ATOM 29 C LIG 1 4.658 -0.256 -1.006 0.00 0.00 +0.027 C BRANCH 27 30 ATOM 30 C LIG 1 4.490 1.864 0.174 0.00 0.00 +0.069 C ATOM 31 N LIG 1 4.916 2.943 0.192 0.00 0.00 -0.196 NA ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -2.193 0.217 2.871 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -1.186 -0.060 3.958 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -0.071 0.427 4.043 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.637 -0.929 4.879 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -0.871 -1.063 5.477 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10