REMARK Name = BDB045311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.498 0.425 0.810 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.749 1.626 0.325 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.696 1.799 0.886 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.754 1.356 2.345 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.300 -0.099 2.500 0.00 0.00 +0.053 C ATOM 6 C LIG 1 0.375 -0.476 3.995 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.159 -0.187 2.034 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.967 -0.864 2.676 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.692 1.733 -1.199 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.196 2.877 -1.842 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.123 3.005 -3.231 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.540 1.994 -3.990 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.455 2.152 -5.701 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.024 0.859 -3.372 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.091 0.733 -1.982 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.219 3.227 0.727 0.00 0.00 -0.041 A ATOM 17 C LIG 1 0.648 4.310 1.414 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.139 5.603 1.227 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.417 6.918 2.071 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.200 5.840 0.358 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.777 4.774 -0.329 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.290 3.478 -0.146 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.906 0.196 0.377 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -3.732 1.460 0.553 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -4.039 1.993 1.931 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -5.136 1.384 1.105 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.130 -0.391 -1.018 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -2.430 -2.014 -1.301 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -2.248 -2.125 -2.740 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -1.270 -2.202 -0.448 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -4.168 -3.065 0.606 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -3.694 -3.263 -0.835 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -4.893 -3.194 -1.792 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -3.043 -4.653 -0.959 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 1.070 -1.146 1.660 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 2.577 -1.178 1.819 0.00 0.00 +0.214 C ATOM 37 N LIG 1 3.176 -2.110 0.992 0.00 0.00 -0.312 N ATOM 38 H LIG 1 2.570 -2.672 0.401 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 3.213 -0.458 2.578 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 4.632 -2.293 0.962 0.00 0.00 +0.074 C ATOM 41 C LIG 1 5.401 -1.186 0.207 0.00 0.00 +0.037 C ATOM 42 C LIG 1 6.319 -2.298 -0.364 0.00 0.00 +0.101 C ATOM 43 C LIG 1 5.135 -3.274 -0.120 0.00 0.00 +0.037 C BRANCH 42 44 ATOM 44 C LIG 1 6.811 -2.120 -1.825 0.00 0.00 +0.308 C ATOM 45 O LIG 1 6.120 -2.223 -2.834 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 8.137 -1.829 -1.928 0.00 0.00 -0.480 OA ATOM 47 H LIG 1 8.587 -1.750 -1.066 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 42 44 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12