REMARK Name = BDB042021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.491 -1.087 -0.527 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -0.815 0.243 0.032 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -2.308 0.627 -0.079 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -3.207 -0.305 0.637 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -2.654 -1.678 0.626 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -1.681 -1.960 -0.540 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.109 -1.018 -1.867 0.00 0.00 +0.119 C BRANCH 7 14 ATOM 8 N LIG 1 5.969 0.196 -0.731 0.00 0.00 -0.282 N ATOM 9 C LIG 1 5.482 0.965 -1.779 0.00 0.00 +0.248 C ATOM 10 O LIG 1 6.079 1.795 -2.438 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 4.077 0.587 -1.965 0.00 0.00 +0.042 A ATOM 12 C LIG 1 3.745 -0.343 -0.984 0.00 0.00 -0.018 A ATOM 13 C LIG 1 2.468 -0.873 -0.929 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.515 -0.444 -1.875 0.00 0.00 -0.033 A ATOM 15 C LIG 1 1.884 0.498 -2.866 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.176 1.026 -2.915 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.919 -0.593 -0.098 0.00 0.00 +0.144 C BRANCH 8 24 ATOM 18 O LIG 1 10.000 0.507 2.972 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 9.240 0.534 2.009 0.00 0.00 +0.219 C ATOM 20 N LIG 1 8.242 1.471 1.920 0.00 0.00 -0.255 N ATOM 21 H LIG 1 8.140 2.060 2.737 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 7.119 1.384 1.129 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.102 2.005 1.428 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 7.255 0.473 -0.104 0.00 0.00 +0.163 C ATOM 25 C LIG 1 7.994 -0.800 0.298 0.00 0.00 +0.041 C ATOM 26 C LIG 1 9.361 -0.435 0.856 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 14 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -4.615 -0.227 0.174 0.00 0.00 +0.123 C BRANCH 27 28 ATOM 28 C LIG 1 -5.157 1.197 0.022 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.230 2.092 1.096 0.00 0.00 +0.128 A ATOM 30 F LIG 1 -4.800 1.740 2.313 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -5.738 3.380 0.935 0.00 0.00 +0.039 A ATOM 32 C LIG 1 -6.189 3.801 -0.314 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -6.130 2.929 -1.399 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.619 1.638 -1.234 0.00 0.00 +0.008 A ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -5.614 -1.085 0.956 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -5.550 -1.270 2.343 0.00 0.00 +0.128 A ATOM 37 F LIG 1 -4.565 -0.726 3.069 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.498 -2.039 3.019 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -7.541 -2.638 2.317 0.00 0.00 +0.003 A ATOM 40 C LIG 1 -7.634 -2.464 0.939 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.683 -1.693 0.265 0.00 0.00 +0.008 A ENDBRANCH 27 35 ENDBRANCH 4 27 TORSDOF 6