REMARK Name = BDB007500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.092 -0.743 -0.806 0.00 0.00 +0.244 C ATOM 2 N LIG 1 1.609 0.299 -1.573 0.00 0.00 -0.309 N ATOM 3 H LIG 1 2.111 1.177 -1.543 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.400 -1.685 -0.435 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 6.176 -0.545 0.470 0.00 0.00 +0.105 A ATOM 6 C LIG 1 5.795 0.141 -0.687 0.00 0.00 +0.029 A ATOM 7 C LIG 1 4.465 0.085 -1.115 0.00 0.00 +0.015 A ATOM 8 C LIG 1 3.520 -0.653 -0.387 0.00 0.00 +0.037 A ATOM 9 C LIG 1 3.923 -1.358 0.757 0.00 0.00 +0.015 A ATOM 10 C LIG 1 5.250 -1.307 1.188 0.00 0.00 +0.029 A BRANCH 5 11 ATOM 11 S LIG 1 7.862 -0.492 1.019 0.00 0.00 +0.056 S ATOM 12 O LIG 1 8.663 0.114 -0.020 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 8.188 -1.765 1.613 0.00 0.00 -0.153 OA BRANCH 11 14 ATOM 14 N LIG 1 7.780 0.655 2.249 0.00 0.00 -0.204 NA ATOM 15 H LIG 1 8.345 1.464 1.986 0.00 0.00 +0.144 HD ATOM 16 H LIG 1 6.828 0.917 2.501 0.00 0.00 +0.144 HD ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 C LIG 1 0.184 0.397 -1.864 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 C LIG 1 -0.580 1.028 -0.687 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 O LIG 1 -0.076 2.364 -0.477 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -0.358 2.906 -1.234 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -2.107 1.093 -0.928 0.00 0.00 +0.117 C BRANCH 21 22 ATOM 22 N LIG 1 -2.763 -0.180 -1.261 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -4.201 0.009 -1.538 0.00 0.00 +0.120 C ATOM 24 C LIG 1 -5.071 0.185 -0.311 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -4.649 -0.283 0.947 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -5.487 -0.139 2.061 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -6.746 0.445 1.923 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.175 0.892 0.676 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.274 -0.883 1.114 0.00 0.00 +0.051 C ATOM 30 C LIG 1 -6.344 0.760 -0.437 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -2.612 -1.223 -0.230 0.00 0.00 +0.089 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 8