REMARK Name = BDB061363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.113 -0.852 -0.831 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -1.025 -1.222 -1.532 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -0.068 -0.315 -1.738 0.00 0.00 +0.219 A ATOM 4 N LIG 1 -0.136 0.933 -1.298 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.204 1.318 -0.595 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -2.238 0.441 -0.352 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -4.501 -4.281 0.316 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -3.854 -3.312 1.227 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -3.755 -1.856 0.711 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -3.131 -1.784 -0.624 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -2.978 -3.071 -1.325 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -4.240 -3.934 -1.103 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -6.581 -5.559 -0.184 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -5.935 -4.418 0.597 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 1.055 -0.750 -2.420 0.00 0.00 -0.309 N ATOM 16 H LIG 1 1.046 -1.761 -2.364 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 2.343 -0.104 -2.178 0.00 0.00 +0.092 C ATOM 18 C LIG 1 2.773 0.064 -0.715 0.00 0.00 +0.130 C ATOM 19 N LIG 1 3.732 1.170 -0.737 0.00 0.00 -0.296 N ATOM 20 C LIG 1 4.285 1.766 0.389 0.00 0.00 +0.248 C ATOM 21 O LIG 1 4.693 2.925 0.404 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 3.639 1.907 -1.988 0.00 0.00 +0.110 C ATOM 23 C LIG 1 2.478 1.300 -2.767 0.00 0.00 +0.043 C BRANCH 20 24 ATOM 24 C LIG 1 4.468 0.927 1.599 0.00 0.00 +0.055 A ATOM 25 C LIG 1 4.048 1.335 2.871 0.00 0.00 +0.054 A ATOM 26 CL LIG 1 3.230 2.825 3.167 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 4.287 0.515 3.981 0.00 0.00 +0.040 A ATOM 28 C LIG 1 4.963 -0.694 3.824 0.00 0.00 +0.042 A ATOM 29 CL LIG 1 5.254 -1.694 5.193 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 5.415 -1.093 2.569 0.00 0.00 +0.021 A ATOM 31 C LIG 1 5.177 -0.280 1.460 0.00 0.00 +0.016 A ENDBRANCH 20 24 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 32 ATOM 32 N LIG 1 -1.264 2.626 -0.060 0.00 0.00 -0.283 N ATOM 33 H LIG 1 -2.155 3.054 -0.271 0.00 0.00 +0.155 HD BRANCH 32 34 ATOM 34 C LIG 1 -0.199 3.443 0.131 0.00 0.00 +0.146 A ATOM 35 N LIG 1 1.057 3.068 0.376 0.00 0.00 -0.158 NA ATOM 36 N LIG 1 1.752 4.210 0.458 0.00 0.00 -0.280 N ATOM 37 H LIG 1 2.759 4.147 0.608 0.00 0.00 +0.189 HD ATOM 38 C LIG 1 0.971 5.327 0.345 0.00 0.00 +0.035 A ATOM 39 C LIG 1 1.529 6.691 0.441 0.00 0.00 +0.065 C ATOM 40 C LIG 1 -0.309 4.855 0.139 0.00 0.00 +0.068 A ENDBRANCH 32 34 ENDBRANCH 5 32 TORSDOF 7