REMARK Name = BDB048583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.044 -0.004 -0.240 0.00 0.00 +0.052 A ATOM 2 C LIG 1 2.209 0.888 -0.911 0.00 0.00 +0.037 A ATOM 3 C LIG 1 0.892 0.519 -1.185 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.049 1.437 -1.969 0.00 0.00 +0.245 C ATOM 5 N LIG 1 -1.124 1.907 -1.439 0.00 0.00 -0.305 N ATOM 6 H LIG 1 -1.579 2.548 -2.078 0.00 0.00 +0.150 HD ATOM 7 C LIG 1 -1.431 2.094 -0.028 0.00 0.00 +0.104 C ATOM 8 C LIG 1 -2.647 1.284 0.478 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -3.732 0.923 -0.552 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -3.533 -0.463 -1.121 0.00 0.00 -0.047 A ATOM 11 C LIG 1 -3.740 -1.584 -0.301 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.435 -2.876 -0.746 0.00 0.00 -0.045 A ATOM 13 C LIG 1 -3.595 -4.069 0.169 0.00 0.00 +0.068 C ATOM 14 C LIG 1 -2.521 -4.257 1.272 0.00 0.00 +0.116 C ATOM 15 C LIG 1 -1.107 -4.306 0.640 0.00 0.00 +0.328 C ATOM 16 O LIG 1 -0.512 -3.083 0.612 0.00 0.00 -0.459 OA ATOM 17 C LIG 1 0.803 -3.087 0.047 0.00 0.00 +0.267 C ATOM 18 C LIG 1 1.255 -1.667 -0.197 0.00 0.00 -0.008 A ATOM 19 O LIG 1 -0.595 -5.340 0.220 0.00 0.00 -0.249 OA ATOM 20 C LIG 1 -2.608 -3.217 2.397 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -2.977 -3.042 -2.059 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -2.822 -1.940 -2.901 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -3.093 -0.654 -2.433 0.00 0.00 +0.003 A ATOM 24 O LIG 1 0.409 1.762 -3.096 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 0.413 -0.747 -0.835 0.00 0.00 +0.020 A ATOM 26 C LIG 1 2.570 -1.278 0.101 0.00 0.00 +0.031 A ENDROOT BRANCH 7 27 ATOM 27 C LIG 1 -1.552 3.587 0.256 0.00 0.00 -0.027 A ATOM 28 C LIG 1 -2.678 4.330 -0.135 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -2.751 5.701 0.122 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.700 6.350 0.764 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.571 5.631 1.147 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -0.495 4.260 0.891 0.00 0.00 +0.005 A ENDBRANCH 7 27 BRANCH 14 33 ATOM 33 N LIG 1 -2.785 -5.581 1.926 0.00 0.00 -0.316 NA ATOM 34 H LIG 1 -2.595 -6.310 1.230 0.00 0.00 +0.119 HD ATOM 35 H LIG 1 -2.078 -5.739 2.646 0.00 0.00 +0.119 HD ENDBRANCH 14 33 BRANCH 1 36 ATOM 36 N LIG 1 4.422 0.312 0.028 0.00 0.00 -0.208 N BRANCH 36 37 ATOM 37 S LIG 1 5.576 -0.352 -1.044 0.00 0.00 +0.043 S ATOM 38 O LIG 1 5.162 -1.683 -1.438 0.00 0.00 -0.155 OA ATOM 39 O LIG 1 6.889 -0.132 -0.474 0.00 0.00 -0.155 OA ATOM 40 C LIG 1 5.427 0.716 -2.463 0.00 0.00 +0.218 C ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 C LIG 1 4.752 1.625 0.643 0.00 0.00 +0.131 C BRANCH 41 43 ATOM 42 C LIG 1 4.833 0.721 3.017 0.00 0.00 +0.005 C ATOM 43 C LIG 1 4.197 1.727 2.067 0.00 0.00 +0.017 C ENDBRANCH 41 43 ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6