REMARK Name = BDB052376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.097 0.349 0.602 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -1.986 0.871 -0.077 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -0.835 0.099 -0.226 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.785 -1.205 0.257 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -1.877 -1.725 0.948 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.023 -0.949 1.129 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -4.363 1.159 0.746 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 -6.744 0.620 0.616 0.00 0.00 +0.403 C ATOM 9 N LIG 1 -5.501 0.621 0.009 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -6.952 1.042 1.748 0.00 0.00 -0.226 OA BRANCH 8 12 ATOM 11 C LIG 1 -9.005 0.042 0.419 0.00 0.00 +0.282 C ATOM 12 O LIG 1 -7.717 0.119 -0.192 0.00 0.00 -0.454 OA ENDBRANCH 8 12 BRANCH 9 13 ATOM 13 C LIG 1 -5.317 0.147 -1.363 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -5.102 -1.369 -1.426 0.00 0.00 +0.322 C ATOM 15 O LIG 1 -5.663 -2.188 -0.711 0.00 0.00 -0.249 OA BRANCH 14 16 ATOM 16 O LIG 1 -4.242 -1.754 -2.401 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -3.788 -1.024 -2.862 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 18 ATOM 18 O LIG 1 0.237 0.580 -0.924 0.00 0.00 -0.486 OA BRANCH 18 19 ATOM 19 C LIG 1 1.005 1.519 -0.148 0.00 0.00 +0.285 C BRANCH 19 20 ATOM 20 C LIG 1 2.158 0.873 0.557 0.00 0.00 +0.086 A ATOM 21 N LIG 1 3.401 0.845 -0.061 0.00 0.00 -0.241 NA ATOM 22 C LIG 1 4.295 0.235 0.696 0.00 0.00 +0.109 A ATOM 23 S LIG 1 3.674 -0.330 2.203 0.00 0.00 -0.075 S ATOM 24 C LIG 1 2.130 0.283 1.805 0.00 0.00 +0.074 A BRANCH 22 25 ATOM 25 C LIG 1 5.702 0.024 0.297 0.00 0.00 +0.007 A ATOM 26 C LIG 1 6.059 0.220 -1.048 0.00 0.00 +0.011 A ATOM 27 C LIG 1 7.375 0.037 -1.486 0.00 0.00 +0.013 A ATOM 28 C LIG 1 8.377 -0.349 -0.587 0.00 0.00 +0.055 A ATOM 29 C LIG 1 8.034 -0.534 0.759 0.00 0.00 +0.013 A ATOM 30 C LIG 1 6.714 -0.352 1.194 0.00 0.00 +0.011 A BRANCH 28 31 ATOM 31 C LIG 1 9.799 -0.527 -1.060 0.00 0.00 +0.417 C ATOM 32 F LIG 1 10.572 -1.239 -0.194 0.00 0.00 -0.166 F ATOM 33 F LIG 1 9.880 -1.180 -2.253 0.00 0.00 -0.166 F ATOM 34 F LIG 1 10.437 0.662 -1.240 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 11