REMARK Name = BDB040913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.359 1.231 -0.612 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.449 0.010 0.087 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.911 -1.187 -0.364 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.823 -1.996 0.795 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.370 -1.379 1.851 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -0.190 -3.324 1.004 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.457 -1.255 -1.785 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.357 0.021 -2.065 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -1.997 -0.292 1.331 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.528 1.266 -1.767 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.381 2.297 -2.429 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.121 -2.618 -2.106 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.496 -2.867 -2.233 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.969 -4.143 -2.556 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.070 -5.180 -2.764 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.527 -6.401 -3.071 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.296 -4.965 -2.661 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.768 -3.691 -2.339 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.106 0.257 2.026 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -3.178 0.131 3.420 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -4.275 0.646 4.112 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.313 1.263 3.416 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.266 1.350 2.025 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.169 0.838 1.328 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.561 0.179 -1.227 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.398 0.286 -0.233 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.727 0.697 -1.750 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.914 0.866 -2.948 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.787 1.056 -0.768 0.00 0.00 +0.037 A ATOM 30 C LIG 1 3.919 0.394 0.461 0.00 0.00 +0.025 A ATOM 31 C LIG 1 4.935 0.761 1.361 0.00 0.00 +0.056 A ATOM 32 C LIG 1 5.827 1.784 1.003 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.705 2.433 -0.226 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.691 2.068 -1.111 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 5.090 0.031 2.674 0.00 0.00 +0.417 C ATOM 36 F LIG 1 5.689 0.781 3.639 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.841 -1.097 2.551 0.00 0.00 -0.166 F ATOM 38 F LIG 1 3.897 -0.368 3.197 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 39 ATOM 39 C LIG 1 -1.786 2.538 -0.102 0.00 0.00 +0.115 C BRANCH 39 41 ATOM 40 C LIG 1 -3.436 4.437 -0.260 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -2.896 3.187 -0.937 0.00 0.00 +0.016 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 7