REMARK Name = BDB009852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.089 0.431 -0.597 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.925 -0.550 -0.122 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.252 0.065 0.393 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.978 1.339 1.192 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -1.196 2.379 0.376 0.00 0.00 +0.058 C ATOM 6 C LIG 1 0.125 1.736 -0.091 0.00 0.00 +0.223 C ATOM 7 O LIG 1 1.163 2.401 -0.102 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.248 -1.612 -1.179 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.059 -2.973 -0.887 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.365 -3.954 -1.833 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.865 -3.582 -3.079 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.244 -4.790 -4.244 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.059 -2.238 -3.387 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.753 -1.257 -2.442 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.083 -0.915 1.219 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.345 -1.316 0.749 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.117 -2.221 1.479 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.660 -2.699 0.885 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.649 -2.739 2.683 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.400 -2.349 3.162 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.622 -1.444 2.436 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -0.827 3.604 1.279 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -1.911 4.141 2.208 0.00 0.00 +0.005 C ENDBRANCH 5 22 BRANCH 1 24 ATOM 24 C LIG 1 1.368 -0.148 -1.137 0.00 0.00 +0.097 C BRANCH 24 26 ATOM 25 C LIG 1 1.885 1.723 -2.904 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.610 0.256 -2.613 0.00 0.00 +0.021 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.579 0.067 -0.209 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.671 -1.348 -0.211 0.00 0.00 -0.024 S ATOM 29 O LIG 1 4.184 -1.512 -1.558 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 2.944 -2.434 0.423 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 5.078 -0.903 0.875 0.00 0.00 +0.080 C ATOM 32 C LIG 1 5.852 0.285 0.288 0.00 0.00 +0.035 C ATOM 33 C LIG 1 6.014 -2.122 0.955 0.00 0.00 +0.035 C ATOM 34 C LIG 1 4.580 -0.558 2.284 0.00 0.00 +0.035 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 35 ATOM 35 C LIG 1 -1.883 2.844 -0.931 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -3.235 3.475 -0.778 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.480 4.669 -0.807 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.221 2.576 -0.615 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -5.034 3.122 -0.545 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11