REMARK Name = BDB042831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.964 -0.841 -0.862 0.00 0.00 +0.128 C ATOM 2 C LIG 1 -1.577 -1.533 0.459 0.00 0.00 +0.090 C ATOM 3 N LIG 1 -2.512 -1.237 1.560 0.00 0.00 -0.339 N ATOM 4 H LIG 1 -2.259 -1.687 2.440 0.00 0.00 +0.146 HD ATOM 5 C LIG 1 -2.990 0.063 1.701 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -3.068 0.945 0.620 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -3.623 2.214 0.757 0.00 0.00 +0.054 A ATOM 8 C LIG 1 -4.133 2.631 1.985 0.00 0.00 +0.052 A ATOM 9 C LIG 1 -4.092 1.748 3.054 0.00 0.00 +0.126 A ATOM 10 F LIG 1 -4.598 2.120 4.236 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -3.677 3.091 -0.420 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.147 4.220 -0.347 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -3.180 2.562 -1.587 0.00 0.00 -0.242 N ATOM 14 H LIG 1 -3.210 3.150 -2.417 0.00 0.00 +0.192 HD ATOM 15 N LIG 1 -2.640 1.322 -1.743 0.00 0.00 -0.174 NA ATOM 16 C LIG 1 -3.543 0.473 2.918 0.00 0.00 +0.062 A ATOM 17 C LIG 1 -2.577 0.540 -0.705 0.00 0.00 +0.083 A ENDROOT BRANCH 1 20 ATOM 18 C LIG 1 -5.168 -1.350 -0.837 0.00 0.00 +0.174 C ATOM 19 N LIG 1 -4.167 -1.934 -1.689 0.00 0.00 -0.252 N ATOM 20 C LIG 1 -2.807 -1.738 -1.731 0.00 0.00 +0.138 A ATOM 21 N LIG 1 -2.304 -2.536 -2.659 0.00 0.00 -0.219 NA ATOM 22 C LIG 1 -3.392 -3.172 -3.171 0.00 0.00 +0.245 A ATOM 23 N LIG 1 -4.551 -2.849 -2.601 0.00 0.00 -0.158 NA ENDBRANCH 1 20 BRANCH 2 24 ATOM 24 C LIG 1 -0.102 -1.337 0.931 0.00 0.00 +0.013 C ATOM 25 C LIG 1 0.862 -2.179 0.074 0.00 0.00 +0.021 C ATOM 26 C LIG 1 2.299 -1.676 0.197 0.00 0.00 +0.085 C ATOM 27 N LIG 1 2.448 -0.332 -0.367 0.00 0.00 -0.299 NA ATOM 28 C LIG 1 1.308 0.557 -0.094 0.00 0.00 +0.085 C ATOM 29 C LIG 1 0.410 0.108 1.061 0.00 0.00 +0.021 C BRANCH 27 30 ATOM 30 C LIG 1 3.764 0.305 -0.146 0.00 0.00 +0.057 C ATOM 31 C LIG 1 4.967 -0.660 -0.234 0.00 0.00 +0.024 C ATOM 32 C LIG 1 6.311 0.024 0.043 0.00 0.00 +0.077 C ATOM 33 C LIG 1 6.287 1.521 -0.206 0.00 0.00 +0.249 C ATOM 34 F LIG 1 7.550 1.970 -0.400 0.00 0.00 -0.206 F ATOM 35 F LIG 1 5.821 2.153 0.904 0.00 0.00 -0.206 F ATOM 36 C LIG 1 5.415 1.890 -1.383 0.00 0.00 +0.077 C ATOM 37 C LIG 1 3.962 1.451 -1.178 0.00 0.00 +0.024 C ENDBRANCH 27 30 ENDBRANCH 2 24 TORSDOF 3