REMARK Name = BDB007899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.149 0.530 -4.000 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.105 1.925 -4.087 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.090 2.709 -3.479 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.130 2.113 -2.757 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.185 0.714 -2.696 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.201 -0.070 -3.303 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.959 -0.308 -4.583 0.00 0.00 +0.267 C BRANCH 7 8 ATOM 8 O LIG 1 2.102 -0.215 -3.725 0.00 0.00 -0.460 OA BRANCH 8 9 ATOM 9 C LIG 1 2.155 -1.139 -2.722 0.00 0.00 +0.312 C ATOM 10 O LIG 1 1.407 -2.101 -2.610 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 C LIG 1 3.294 -0.787 -1.787 0.00 0.00 +0.155 C BRANCH 11 15 ATOM 12 C LIG 1 3.039 -2.827 2.008 0.00 0.00 +0.156 A ATOM 13 C LIG 1 3.881 -3.315 1.007 0.00 0.00 +0.049 A ATOM 14 C LIG 1 3.972 -2.655 -0.220 0.00 0.00 +0.008 A ATOM 15 C LIG 1 3.221 -1.496 -0.455 0.00 0.00 -0.037 A ATOM 16 C LIG 1 2.360 -1.027 0.549 0.00 0.00 +0.008 A ATOM 17 C LIG 1 2.261 -1.696 1.772 0.00 0.00 +0.049 A BRANCH 12 18 ATOM 18 O LIG 1 2.998 -3.549 3.174 0.00 0.00 -0.346 OA BRANCH 18 20 ATOM 19 C LIG 1 4.674 -2.031 4.472 0.00 0.00 +0.242 C ATOM 20 S LIG 1 3.099 -2.848 4.648 0.00 0.00 +0.118 S ATOM 21 O LIG 1 3.269 -3.900 5.635 0.00 0.00 -0.137 OA ATOM 22 O LIG 1 2.067 -1.845 4.811 0.00 0.00 -0.137 OA ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 C LIG 1 -3.193 2.937 -2.065 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -2.752 3.936 -0.977 0.00 0.00 +0.159 C BRANCH 24 25 ATOM 25 C LIG 1 -2.333 5.267 -1.609 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -1.186 5.641 -1.812 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -3.391 6.037 -1.979 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -4.268 5.670 -1.764 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 S LIG 1 -1.470 3.354 0.211 0.00 0.00 -0.145 S BRANCH 29 30 ATOM 30 C LIG 1 -2.311 1.901 0.915 0.00 0.00 +0.074 C BRANCH 30 31 ATOM 31 C LIG 1 -1.383 1.186 1.897 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 -1.983 -0.124 2.353 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -1.644 -1.322 1.700 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -2.198 -2.531 2.117 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -3.095 -2.544 3.181 0.00 0.00 +0.123 A ATOM 36 F LIG 1 -3.635 -3.706 3.575 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -3.453 -1.370 3.831 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -2.901 -0.157 3.415 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 15