REMARK Name = BDB008702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.266 -1.078 0.710 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.891 -1.167 0.510 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.176 -2.199 1.087 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.151 -2.111 0.798 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.298 -1.042 0.030 0.00 0.00 +0.163 A ATOM 6 N LIG 1 -0.717 -3.171 1.833 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.044 -3.046 1.951 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.056 -0.465 -0.213 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -2.822 -2.067 1.431 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.600 -0.580 -0.476 0.00 0.00 +0.110 A ATOM 11 N LIG 1 2.673 0.708 -0.886 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 3.873 1.150 -1.322 0.00 0.00 +0.115 A ATOM 13 C LIG 1 5.016 0.371 -1.369 0.00 0.00 +0.065 A ATOM 14 C LIG 1 4.923 -0.942 -0.933 0.00 0.00 +0.124 A ATOM 15 C LIG 1 3.700 -1.428 -0.480 0.00 0.00 +0.077 A BRANCH 14 16 ATOM 16 O LIG 1 5.956 -1.844 -0.917 0.00 0.00 -0.489 OA BRANCH 16 17 ATOM 17 C LIG 1 7.306 -1.372 -1.111 0.00 0.00 +0.173 C ATOM 18 C LIG 1 8.405 -2.441 -0.868 0.00 0.00 +0.044 C ATOM 19 C LIG 1 9.263 -1.327 -0.243 0.00 0.00 +0.007 C ATOM 20 C LIG 1 7.952 -0.580 0.058 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -3.031 -0.039 0.204 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -2.539 0.845 0.302 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -4.684 0.381 2.010 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -4.459 0.106 0.523 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -5.328 -1.061 0.030 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.271 -1.378 -1.492 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -6.521 -0.500 -1.672 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -6.836 -0.746 -0.186 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -2.734 -4.113 2.760 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -2.216 -5.076 3.300 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -4.072 -3.929 2.866 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -4.367 -4.689 3.407 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 -0.243 0.560 -1.210 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -0.499 1.936 -0.632 0.00 0.00 -0.028 A ATOM 35 C LIG 1 0.180 2.429 0.490 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.083 3.712 0.980 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.018 4.542 0.346 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -1.691 4.058 -0.783 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -1.427 2.776 -1.272 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -1.317 5.919 0.887 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -2.357 5.912 1.765 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.655 6.811 -0.086 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.267 6.476 1.552 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 11