REMARK Name = BDB039592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.567 -0.908 -0.726 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -2.057 -0.986 -2.107 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.712 -1.745 -2.115 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.365 -1.060 -1.359 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.198 -0.196 -0.295 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.542 -0.664 0.314 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.401 0.556 0.054 0.00 0.00 +0.126 A ATOM 8 N LIG 1 -5.854 -0.318 0.928 0.00 0.00 -0.245 NA ATOM 9 C LIG 1 -4.614 -0.807 0.649 0.00 0.00 +0.060 A ATOM 10 C LIG 1 -4.126 -1.837 1.628 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -3.852 -0.424 -0.478 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -4.480 0.470 -1.359 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.757 0.968 -1.100 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 -9.223 3.038 0.526 0.00 0.00 +0.128 C ATOM 15 N LIG 1 -7.993 2.411 0.110 0.00 0.00 -0.313 N ATOM 16 H LIG 1 -7.188 3.006 -0.035 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -7.769 1.069 0.391 0.00 0.00 +0.262 C ATOM 18 O LIG 1 -8.619 0.344 0.896 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 1.322 -2.050 -0.841 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 C LIG 1 2.626 -1.431 -0.375 0.00 0.00 -0.031 A ATOM 21 C LIG 1 3.344 -0.564 -1.219 0.00 0.00 +0.032 A ATOM 22 C LIG 1 4.547 -0.010 -0.791 0.00 0.00 +0.068 A ATOM 23 N LIG 1 5.259 0.864 -1.630 0.00 0.00 -0.319 N ATOM 24 H LIG 1 4.902 1.098 -2.547 0.00 0.00 +0.169 HD ATOM 25 C LIG 1 6.457 1.456 -1.283 0.00 0.00 +0.278 A ATOM 26 C LIG 1 6.943 1.116 0.015 0.00 0.00 +0.167 A ATOM 27 N LIG 1 6.260 0.265 0.842 0.00 0.00 -0.222 N ATOM 28 N LIG 1 6.873 0.060 2.034 0.00 0.00 -0.168 NA ATOM 29 C LIG 1 7.985 0.809 1.956 0.00 0.00 +0.096 A ATOM 30 C LIG 1 8.944 0.858 3.082 0.00 0.00 +0.070 C ATOM 31 C LIG 1 8.057 1.474 0.720 0.00 0.00 +0.177 A ATOM 32 F LIG 1 9.028 2.296 0.317 0.00 0.00 -0.201 F ATOM 33 O LIG 1 7.022 2.212 -2.068 0.00 0.00 -0.265 OA ATOM 34 C LIG 1 5.042 -0.330 0.478 0.00 0.00 +0.090 A ATOM 35 C LIG 1 4.354 -1.195 1.327 0.00 0.00 +0.030 A ATOM 36 C LIG 1 3.146 -1.746 0.894 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4