REMARK Name = BDB036579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.223 0.198 1.067 0.00 0.00 +0.188 A ATOM 2 C LIG 1 1.177 0.023 0.905 0.00 0.00 +0.068 A ATOM 3 C LIG 1 1.277 -0.893 -0.124 0.00 0.00 +0.171 A ATOM 4 C LIG 1 2.476 -1.377 -0.639 0.00 0.00 +0.076 A ATOM 5 C LIG 1 3.658 -0.891 -0.062 0.00 0.00 +0.078 A ATOM 6 C LIG 1 3.590 0.052 1.000 0.00 0.00 +0.142 A ATOM 7 O LIG 1 0.031 -1.235 -0.544 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 2.357 0.517 1.491 0.00 0.00 +0.062 A ATOM 9 N LIG 1 -0.912 -0.544 0.197 0.00 0.00 -0.061 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -0.804 1.066 1.980 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -0.238 1.658 2.577 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -2.438 1.091 2.344 0.00 0.00 +0.077 S ATOM 13 O LIG 1 -2.588 2.184 3.285 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -2.820 -0.256 2.704 0.00 0.00 -0.150 OA BRANCH 12 16 ATOM 15 C LIG 1 -4.340 0.986 0.324 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -3.206 1.615 0.839 0.00 0.00 +0.153 A ATOM 17 C LIG 1 -2.637 2.698 0.155 0.00 0.00 +0.071 A ATOM 18 C LIG 1 -3.204 3.132 -1.037 0.00 0.00 +0.128 A ATOM 19 F LIG 1 -2.639 4.162 -1.682 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -4.347 2.527 -1.562 0.00 0.00 -0.012 A ATOM 21 C LIG 1 -4.935 3.019 -2.849 0.00 0.00 +0.047 C ATOM 22 C LIG 1 -4.916 1.453 -0.867 0.00 0.00 +0.053 A BRANCH 15 23 ATOM 23 O LIG 1 -4.986 -0.007 1.004 0.00 0.00 -0.490 OA BRANCH 23 25 ATOM 24 C LIG 1 -5.358 -2.350 1.294 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -4.765 -1.285 0.390 0.00 0.00 +0.226 C ENDBRANCH 23 25 ENDBRANCH 15 23 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 4.818 0.454 1.484 0.00 0.00 -0.493 OA ATOM 27 C LIG 1 4.825 1.359 2.582 0.00 0.00 +0.277 C ENDBRANCH 6 26 BRANCH 5 28 ATOM 28 N LIG 1 4.946 -1.302 -0.497 0.00 0.00 -0.293 N ATOM 29 H LIG 1 5.662 -0.833 0.057 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 5.355 -2.158 -1.461 0.00 0.00 +0.180 A ATOM 31 C LIG 1 6.726 -2.408 -1.701 0.00 0.00 +0.182 A ATOM 32 F LIG 1 7.762 -1.868 -1.052 0.00 0.00 -0.200 F ATOM 33 C LIG 1 6.803 -3.308 -2.724 0.00 0.00 +0.145 A ATOM 34 N LIG 1 5.505 -3.559 -3.052 0.00 0.00 -0.280 N ATOM 35 H LIG 1 5.150 -4.181 -3.771 0.00 0.00 +0.188 HD ATOM 36 N LIG 1 4.612 -2.880 -2.309 0.00 0.00 -0.156 NA ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 8