REMARK Name = BDB055431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.529 -1.944 0.313 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.768 -0.599 -0.158 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.756 0.211 0.440 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -2.672 -0.330 1.513 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -1.893 1.560 0.017 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -1.051 2.051 -0.999 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.086 1.242 -1.588 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.056 -0.075 -1.166 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 -2.885 2.475 0.603 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -2.676 3.046 1.869 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -3.615 3.921 2.422 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.770 4.235 1.710 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -5.926 5.314 2.388 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.995 3.683 0.452 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.054 2.807 -0.099 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.512 -2.100 1.677 0.00 0.00 +0.076 S ATOM 17 O LIG 1 0.025 -1.221 2.725 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.694 -3.503 1.976 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 2.064 -1.397 1.136 0.00 0.00 +0.129 A ATOM 20 C LIG 1 3.085 -2.119 0.506 0.00 0.00 +0.089 A ATOM 21 CL LIG 1 3.007 -3.831 0.243 0.00 0.00 -0.080 Cl ATOM 22 C LIG 1 4.228 -1.420 0.057 0.00 0.00 +0.103 A ATOM 23 CL LIG 1 5.518 -2.240 -0.782 0.00 0.00 -0.078 Cl ATOM 24 C LIG 1 4.344 -0.029 0.248 0.00 0.00 +0.141 A ATOM 25 C LIG 1 3.370 0.657 0.965 0.00 0.00 +0.049 A ATOM 26 C LIG 1 2.238 -0.023 1.403 0.00 0.00 +0.034 A BRANCH 24 27 ATOM 27 O LIG 1 5.442 0.607 -0.272 0.00 0.00 -0.476 OA BRANCH 27 28 ATOM 28 C LIG 1 5.191 1.831 -0.965 0.00 0.00 +0.278 C ATOM 29 C LIG 1 6.509 2.195 -1.648 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 4.070 1.835 -2.031 0.00 0.00 +0.346 C ATOM 31 O LIG 1 3.462 0.852 -2.428 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 3.765 3.078 -2.486 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 4.295 3.804 -2.107 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 -0.491 -3.024 -0.709 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 -1.530 -4.102 -0.392 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 -3.962 -4.763 -0.441 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -2.954 -3.664 -0.742 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11