REMARK Name = BDB040974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.782 0.625 -2.142 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.511 0.878 -0.970 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.231 0.330 0.266 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.057 1.036 1.186 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -2.739 2.008 0.560 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.217 -0.732 0.465 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.212 -1.371 -0.875 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.618 1.706 -0.761 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.082 -0.475 -2.144 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.702 -0.827 -3.171 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.899 -0.129 1.320 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.637 1.012 0.946 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.668 1.477 1.770 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.986 0.797 2.945 0.00 0.00 +0.123 A ATOM 15 F LIG 1 4.004 1.237 3.691 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.285 -0.339 3.329 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.246 -0.799 2.520 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.671 2.103 -1.634 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.955 1.383 -2.806 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.035 1.758 -3.611 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.856 2.823 -3.226 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.595 3.528 -2.053 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.506 3.171 -1.256 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 1.598 -1.873 -0.855 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.245 -1.467 -1.529 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.006 -2.910 -0.051 0.00 0.00 +0.245 C ATOM 27 O LIG 1 1.233 -3.673 0.518 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.485 -3.050 0.111 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.326 -1.928 0.030 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.722 -2.039 0.237 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.258 -3.300 0.544 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.423 -4.423 0.631 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.039 -4.298 0.420 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.597 -0.806 0.196 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.673 -0.938 -0.634 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.930 0.302 -0.246 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.103 -0.481 1.418 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 0.551 2.170 -3.638 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.796 1.501 -3.324 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.184 0.869 2.683 0.00 0.00 +0.141 C BRANCH 40 41 ATOM 41 N LIG 1 -3.323 0.030 3.116 0.00 0.00 -0.303 NA ATOM 42 C LIG 1 -4.606 0.697 2.884 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -3.310 -1.319 2.569 0.00 0.00 +0.105 C ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8