REMARK Name = BDB055423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.683 -0.705 0.779 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.925 -0.473 1.487 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.820 0.521 1.029 0.00 0.00 -0.020 A ATOM 4 C LIG 1 2.454 1.430 -0.119 0.00 0.00 +0.046 C ATOM 5 C LIG 1 4.089 0.652 1.652 0.00 0.00 -0.013 A ATOM 6 C LIG 1 4.423 -0.200 2.719 0.00 0.00 +0.009 A ATOM 7 C LIG 1 3.540 -1.180 3.159 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.304 -1.324 2.535 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 5.081 1.647 1.219 0.00 0.00 -0.017 A ATOM 10 C LIG 1 5.225 2.861 1.911 0.00 0.00 +0.010 A ATOM 11 C LIG 1 6.169 3.807 1.503 0.00 0.00 +0.020 A ATOM 12 C LIG 1 6.979 3.544 0.401 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 8.142 4.708 -0.102 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 6.854 2.345 -0.296 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.909 1.400 0.113 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 -0.721 -0.888 1.752 0.00 0.00 +0.075 S ATOM 17 O LIG 1 -0.682 0.064 2.844 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 -0.877 -2.305 2.005 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -2.034 -0.323 0.661 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -3.216 -1.057 0.405 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -3.520 -2.342 1.134 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -4.122 -0.558 -0.571 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -5.356 -1.333 -0.964 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -3.881 0.701 -1.155 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -2.727 1.424 -0.869 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -1.808 0.916 0.039 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -4.769 1.214 -2.066 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.622 2.200 -1.470 0.00 0.00 +0.278 C ATOM 29 C LIG 1 -7.002 2.025 -2.096 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 -5.143 3.636 -1.724 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -4.263 3.961 -2.509 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.791 4.561 -0.971 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -6.453 4.199 -0.353 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 0.756 -1.539 -0.460 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 1.400 -2.910 -0.255 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 1.967 -5.113 -1.343 0.00 0.00 +0.004 C ATOM 37 C LIG 1 1.316 -3.752 -1.530 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11