REMARK Name = BDB009837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.212 -1.744 -3.663 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.274 -1.391 -2.161 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.132 -1.074 -1.640 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.125 -1.422 -2.279 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.222 -0.452 -0.385 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.771 0.602 -0.028 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.207 0.375 -0.586 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.143 -0.130 -2.029 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.851 0.846 1.480 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.236 -0.175 2.365 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.313 0.064 3.739 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.008 1.327 4.240 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.109 1.621 5.931 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.626 2.352 3.379 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.548 2.115 2.005 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.085 1.622 -0.489 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.801 2.791 -1.214 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.616 3.918 -1.086 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.247 5.340 -1.982 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.720 3.901 -0.239 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.012 2.749 0.488 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.201 1.619 0.364 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.601 -0.295 0.184 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.202 -1.667 0.441 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.571 -2.605 1.443 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.899 -1.981 1.747 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.490 0.595 -0.692 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.948 1.215 0.124 0.00 0.00 -0.021 S ATOM 29 O LIG 1 4.308 2.432 -0.579 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 3.700 1.244 1.550 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 5.180 0.010 -0.239 0.00 0.00 +0.278 C BRANCH 31 32 ATOM 32 C LIG 1 6.454 0.384 0.438 0.00 0.00 +0.409 C ATOM 33 F LIG 1 6.359 0.359 1.781 0.00 0.00 -0.169 F ATOM 34 F LIG 1 6.928 1.584 0.059 0.00 0.00 -0.169 F ATOM 35 F LIG 1 7.406 -0.529 0.105 0.00 0.00 -0.169 F ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 36 ATOM 36 C LIG 1 -1.858 -2.569 -1.352 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -1.123 -3.868 -1.553 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -0.145 -4.247 -0.933 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.665 -4.629 -2.522 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -1.087 -5.420 -2.557 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11