REMARK Name = BDB025464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.593 -1.605 -1.702 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.444 -0.719 -1.034 0.00 0.00 +0.018 A ATOM 3 C LIG 1 3.850 -0.295 -1.248 0.00 0.00 +0.057 C ATOM 4 C LIG 1 4.095 1.042 -0.516 0.00 0.00 +0.114 C ATOM 5 N LIG 1 3.598 0.952 0.898 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 2.121 0.769 1.028 0.00 0.00 +0.165 C ATOM 7 C LIG 1 1.689 -0.219 0.004 0.00 0.00 +0.069 A ATOM 8 N LIG 1 0.433 -0.779 -0.105 0.00 0.00 -0.201 N ATOM 9 C LIG 1 -0.707 -0.505 0.675 0.00 0.00 +0.255 C ATOM 10 O LIG 1 -0.627 0.358 1.546 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 0.389 -1.660 -1.144 0.00 0.00 -0.149 NA ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -1.955 -1.308 0.336 0.00 0.00 +0.113 C ATOM 13 C LIG 1 -3.014 -0.466 -0.365 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -4.367 -0.554 0.023 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -5.315 0.270 -0.601 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -4.955 1.104 -1.659 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -3.637 1.125 -2.086 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -3.288 1.910 -3.113 0.00 0.00 -0.205 F ATOM 19 N LIG 1 -4.775 -1.350 1.104 0.00 0.00 -0.344 N ATOM 20 H LIG 1 -5.750 -1.631 1.031 0.00 0.00 +0.146 HD ATOM 21 C LIG 1 -3.883 -2.442 1.458 0.00 0.00 +0.102 C ATOM 22 C LIG 1 -2.669 0.351 -1.457 0.00 0.00 +0.044 A ATOM 23 C LIG 1 -2.479 -1.902 1.654 0.00 0.00 +0.036 C ENDBRANCH 9 12 BRANCH 1 24 ATOM 24 N LIG 1 1.939 -2.321 -2.776 0.00 0.00 -0.341 N ATOM 25 H LIG 1 1.315 -3.079 -3.031 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 2.913 -2.534 -2.955 0.00 0.00 +0.144 HD ENDBRANCH 1 24 BRANCH 5 27 ATOM 27 S LIG 1 4.304 2.004 2.025 0.00 0.00 +0.061 S ATOM 28 O LIG 1 3.766 1.666 3.328 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 5.736 1.987 1.801 0.00 0.00 -0.155 OA BRANCH 27 30 ATOM 30 C LIG 1 3.668 3.632 1.570 0.00 0.00 +0.397 C ATOM 31 F LIG 1 3.705 3.866 0.226 0.00 0.00 -0.223 F ENDBRANCH 27 30 ENDBRANCH 5 27 TORSDOF 4