REMARK Name = BDB025913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.162 -0.211 0.033 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.486 -1.586 -0.037 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.549 -2.520 -0.010 0.00 0.00 +0.064 A ATOM 4 C LIG 1 1.874 -2.095 0.086 0.00 0.00 +0.133 A ATOM 5 F LIG 1 2.827 -3.040 0.120 0.00 0.00 -0.205 F ATOM 6 C LIG 1 2.223 -0.737 0.158 0.00 0.00 +0.022 A ATOM 7 C LIG 1 1.173 0.200 0.126 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -1.845 -1.953 -0.133 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -2.344 -2.690 1.044 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.833 -3.065 0.832 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.366 -3.740 2.099 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.069 -3.957 -0.335 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.403 -3.732 -0.899 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.026 -3.845 -1.385 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -2.082 -5.049 -1.258 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -2.243 -2.503 -1.448 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 C LIG 1 3.624 -0.302 0.262 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.663 -0.874 -0.444 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.957 -0.484 -0.371 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 6.260 0.532 0.450 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.326 1.154 1.186 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.047 0.729 1.077 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.575 0.935 0.566 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.817 2.211 1.245 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.321 2.526 1.228 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.872 2.632 -0.095 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.177 1.837 -1.069 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.525 0.571 -0.489 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 6 17 BRANCH 1 30 ATOM 29 C LIG 1 -1.258 2.041 0.053 0.00 0.00 +0.250 C ATOM 30 N LIG 1 -1.264 0.670 0.006 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.146 0.164 -0.060 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.283 2.779 0.105 0.00 0.00 -0.270 OA BRANCH 29 38 ATOM 33 N LIG 1 -4.098 4.000 -1.296 0.00 0.00 -0.315 N ATOM 34 C LIG 1 -5.152 3.840 -0.400 0.00 0.00 +0.252 A ATOM 35 O LIG 1 -6.277 4.308 -0.541 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 -4.855 3.030 0.811 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -3.654 2.448 0.990 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -2.628 2.626 -0.026 0.00 0.00 +0.065 A ATOM 39 C LIG 1 -2.867 3.392 -1.102 0.00 0.00 +0.102 A BRANCH 37 40 ATOM 40 C LIG 1 -3.339 1.654 2.218 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.255 0.329 1.935 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.299 1.776 3.172 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.171 2.020 2.796 0.00 0.00 -0.166 F ENDBRANCH 37 40 BRANCH 33 45 ATOM 44 C LIG 1 -4.859 3.945 -3.646 0.00 0.00 +0.027 C ATOM 45 C LIG 1 -4.320 4.793 -2.504 0.00 0.00 +0.121 C ENDBRANCH 33 45 ENDBRANCH 29 38 ENDBRANCH 1 30 TORSDOF 7