REMARK Name = BDB049752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.438 -0.523 0.117 0.00 0.00 +0.007 A ATOM 2 C LIG 1 0.665 0.647 0.155 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.737 0.601 0.216 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.421 -0.614 0.240 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -0.649 -1.785 0.201 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.752 -1.744 0.141 0.00 0.00 +0.012 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 7.252 1.224 -0.126 0.00 0.00 +0.002 A ATOM 8 C LIG 1 5.898 1.567 -0.066 0.00 0.00 +0.029 A ATOM 9 C LIG 1 4.918 0.555 -0.029 0.00 0.00 +0.079 A ATOM 10 C LIG 1 5.329 -0.777 -0.052 0.00 0.00 +0.040 A ATOM 11 S LIG 1 3.940 -1.787 0.003 0.00 0.00 -0.067 S ATOM 12 C LIG 1 2.911 -0.405 0.054 0.00 0.00 +0.109 A ATOM 13 C LIG 1 6.686 -1.135 -0.113 0.00 0.00 +0.017 A ATOM 14 N LIG 1 3.550 0.750 0.031 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 7.639 -0.113 -0.149 0.00 0.00 +0.001 A ENDBRANCH 1 12 BRANCH 4 16 ATOM 16 N LIG 1 -2.817 -0.733 0.300 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -3.160 -1.685 0.310 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -3.857 0.209 0.349 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.199 -0.204 0.405 0.00 0.00 +0.078 A ATOM 20 C LIG 1 -6.211 0.748 0.453 0.00 0.00 +0.083 A ATOM 21 C LIG 1 -7.508 0.157 0.506 0.00 0.00 +0.036 A ATOM 22 C LIG 1 -7.461 -1.218 0.498 0.00 0.00 +0.048 A ATOM 23 N LIG 1 -5.967 2.079 0.449 0.00 0.00 -0.235 NA ATOM 24 C LIG 1 -4.669 2.388 0.394 0.00 0.00 +0.224 A ATOM 25 S LIG 1 -5.857 -1.800 0.426 0.00 0.00 -0.092 S ATOM 26 N LIG 1 -3.630 1.543 0.345 0.00 0.00 -0.219 NA ENDBRANCH 16 18 ENDBRANCH 4 16 TORSDOF 3