REMARK Name = BDB011873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.079 0.227 0.439 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -1.772 1.283 1.482 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -2.943 1.554 2.438 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.319 2.504 0.791 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.172 3.284 0.015 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -3.394 3.106 0.012 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 0.083 2.579 0.712 0.00 0.00 +0.058 A ATOM 8 C LIG 1 0.862 1.549 0.141 0.00 0.00 +0.058 A ATOM 9 C LIG 1 2.257 1.746 0.227 0.00 0.00 +0.025 A ATOM 10 C LIG 1 2.841 2.870 0.829 0.00 0.00 +0.002 A ATOM 11 C LIG 1 2.045 3.855 1.383 0.00 0.00 +0.002 A ATOM 12 N LIG 1 0.337 0.385 -0.570 0.00 0.00 -0.264 N ATOM 13 C LIG 1 0.668 3.704 1.335 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.964 -0.140 -0.559 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -1.291 -1.032 -1.370 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -2.060 -1.788 1.928 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -2.661 -1.036 0.933 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -3.117 -1.576 0.205 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -1.116 -1.357 2.582 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -2.706 -3.188 2.115 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -4.142 -3.064 2.625 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -1.813 -3.796 4.339 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -1.866 -4.104 2.915 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -2.217 -5.055 2.805 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -1.612 4.357 -0.877 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 -1.666 3.820 -2.565 0.00 0.00 -0.025 S ATOM 27 O LIG 1 -1.212 4.938 -3.373 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -0.993 2.538 -2.666 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -3.388 3.572 -2.941 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 1.165 -0.123 -1.702 0.00 0.00 +0.150 C BRANCH 30 31 ATOM 31 C LIG 1 2.428 -0.950 -1.439 0.00 0.00 -0.016 A ATOM 32 C LIG 1 2.545 -1.940 -0.409 0.00 0.00 +0.005 A ATOM 33 C LIG 1 3.804 -2.568 -0.244 0.00 0.00 +0.071 A ATOM 34 C LIG 1 3.987 -3.511 0.759 0.00 0.00 +0.028 A ATOM 35 C LIG 1 2.958 -3.882 1.620 0.00 0.00 +0.002 A ATOM 36 C LIG 1 1.712 -3.303 1.467 0.00 0.00 +0.001 A ATOM 37 N LIG 1 4.862 -2.304 -1.015 0.00 0.00 -0.255 NA ATOM 38 C LIG 1 4.701 -1.423 -2.020 0.00 0.00 +0.115 A ATOM 39 C LIG 1 1.510 -2.353 0.463 0.00 0.00 +0.010 A ATOM 40 C LIG 1 3.530 -0.730 -2.314 0.00 0.00 -0.021 A BRANCH 40 41 ATOM 41 C LIG 1 3.503 0.231 -3.490 0.00 0.00 +0.021 C ATOM 42 C LIG 1 2.581 -0.034 -4.659 0.00 0.00 +0.009 C ATOM 43 C LIG 1 4.059 -0.182 -4.836 0.00 0.00 +0.009 C ENDBRANCH 40 41 ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 8