REMARK Name = BDB040904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.683 -1.249 -0.352 0.00 0.00 -0.247 N ATOM 2 C LIG 1 -2.210 -0.254 0.481 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.481 0.809 0.977 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.438 1.704 1.500 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.677 1.218 1.378 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.218 3.052 2.081 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.000 0.897 0.861 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.569 -0.500 0.527 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.511 -0.061 0.939 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.286 -1.272 -0.511 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.256 -1.956 -1.389 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.327 1.997 -0.143 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.276 2.974 0.221 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.644 3.986 -0.667 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.069 4.030 -1.929 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.423 5.000 -2.782 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.137 3.080 -2.318 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.229 2.064 -1.431 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.552 -1.004 1.167 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.876 -0.553 1.266 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.907 -1.460 1.517 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.621 -2.813 1.692 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.302 -3.262 1.629 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.266 -2.361 1.377 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.964 -0.489 0.084 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.160 -0.949 -0.799 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.987 -0.131 0.928 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.800 0.206 2.092 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.362 -0.186 0.363 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.433 -0.414 1.238 0.00 0.00 +0.016 A ATOM 31 C LIG 1 6.748 -0.462 0.756 0.00 0.00 -0.050 A ATOM 32 C LIG 1 7.888 -0.746 1.690 0.00 0.00 +0.044 C ATOM 33 C LIG 1 6.977 -0.294 -0.615 0.00 0.00 +0.003 A ATOM 34 C LIG 1 5.915 -0.049 -1.487 0.00 0.00 +0.001 A ATOM 35 C LIG 1 4.608 0.012 -1.000 0.00 0.00 +0.013 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 36 ATOM 36 C LIG 1 -2.450 -2.034 -1.321 0.00 0.00 +0.189 C BRANCH 36 38 ATOM 37 C LIG 1 -2.394 -2.342 -3.878 0.00 0.00 +0.087 C ATOM 38 C LIG 1 -2.451 -1.395 -2.708 0.00 0.00 +0.148 C ATOM 39 O LIG 1 -2.543 -0.179 -2.882 0.00 0.00 -0.296 OA ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 6