REMARK Name = BDB028720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.672 -1.843 -0.075 0.00 0.00 +0.189 A ATOM 2 C LIG 1 0.547 -1.240 0.358 0.00 0.00 +0.068 A ATOM 3 C LIG 1 1.437 -1.569 -0.651 0.00 0.00 +0.170 A ATOM 4 C LIG 1 2.776 -1.189 -0.697 0.00 0.00 +0.055 A ATOM 5 C LIG 1 3.243 -0.403 0.364 0.00 0.00 -0.022 A ATOM 6 C LIG 1 2.366 -0.048 1.405 0.00 0.00 +0.010 A ATOM 7 O LIG 1 0.805 -2.313 -1.594 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 1.014 -0.460 1.444 0.00 0.00 -0.030 A ATOM 9 N LIG 1 -0.515 -2.485 -1.236 0.00 0.00 -0.061 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.069 -0.072 2.546 0.00 0.00 +0.020 C ATOM 11 C LIG 1 0.530 -0.096 3.987 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -0.451 -1.118 3.507 0.00 0.00 +0.009 C ENDBRANCH 8 10 BRANCH 1 13 ATOM 13 N LIG 1 -1.882 -1.776 0.603 0.00 0.00 -0.196 N ATOM 14 H LIG 1 -1.967 -1.140 1.390 0.00 0.00 +0.175 HD BRANCH 13 15 ATOM 15 S LIG 1 -3.360 -2.131 -0.086 0.00 0.00 +0.077 S ATOM 16 O LIG 1 -4.370 -1.651 0.837 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -3.366 -3.518 -0.506 0.00 0.00 -0.150 OA BRANCH 15 19 ATOM 18 C LIG 1 -3.335 0.292 -1.393 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -3.431 -1.096 -1.521 0.00 0.00 +0.150 A ATOM 20 C LIG 1 -3.603 -1.681 -2.781 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -3.663 -0.872 -3.917 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.546 0.512 -3.795 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.374 1.094 -2.537 0.00 0.00 +0.047 A BRANCH 18 25 ATOM 24 C LIG 1 -4.215 1.685 0.229 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -3.115 0.861 -0.166 0.00 0.00 -0.493 OA ENDBRANCH 18 25 ENDBRANCH 15 19 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 5 26 ATOM 26 C LIG 1 4.679 0.069 0.389 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 N LIG 1 4.777 1.500 0.140 0.00 0.00 -0.267 N ATOM 28 N LIG 1 4.942 2.357 1.170 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 5.011 3.552 0.579 0.00 0.00 +0.134 A ATOM 30 C LIG 1 4.903 3.466 -0.821 0.00 0.00 +0.041 A ATOM 31 C LIG 1 4.759 2.123 -1.078 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 7