REMARK Name = BDB055442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.759 -0.070 1.512 0.00 0.00 -0.203 N ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -2.772 -0.128 -0.630 0.00 0.00 +0.046 C ATOM 3 C LIG 1 -3.163 -0.098 0.824 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -2.188 -0.062 1.843 0.00 0.00 +0.055 A ATOM 5 C LIG 1 -2.584 -0.037 3.191 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -3.929 -0.022 3.539 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -4.897 -0.024 2.541 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -4.537 -0.052 1.181 0.00 0.00 -0.013 A BRANCH 8 9 ATOM 9 C LIG 1 -5.614 -0.015 0.178 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -5.912 1.174 -0.507 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -6.937 1.213 -1.457 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -7.673 0.062 -1.726 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -8.934 0.108 -2.896 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -7.396 -1.126 -1.055 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.371 -1.163 -0.105 0.00 0.00 +0.010 A ENDBRANCH 8 9 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 S LIG 1 -0.030 1.458 1.955 0.00 0.00 +0.075 S ATOM 17 O LIG 1 -0.817 2.544 1.407 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.251 1.409 3.378 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 1.546 1.459 1.095 0.00 0.00 +0.112 A ATOM 20 C LIG 1 1.651 1.654 -0.303 0.00 0.00 -0.017 A ATOM 21 C LIG 1 0.445 1.928 -1.164 0.00 0.00 +0.046 C ATOM 22 C LIG 1 2.945 1.654 -0.893 0.00 0.00 -0.004 A ATOM 23 C LIG 1 3.130 1.913 -2.369 0.00 0.00 +0.048 C ATOM 24 C LIG 1 4.067 1.376 -0.092 0.00 0.00 +0.125 A ATOM 25 C LIG 1 3.951 1.245 1.290 0.00 0.00 +0.048 A ATOM 26 C LIG 1 2.696 1.297 1.885 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 5.309 1.304 -0.669 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 5.859 -0.021 -0.616 0.00 0.00 +0.278 C ATOM 29 C LIG 1 7.308 0.114 -0.162 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 5.811 -0.694 -1.986 0.00 0.00 +0.346 C ATOM 31 O LIG 1 5.438 -0.217 -3.046 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 6.233 -1.979 -1.947 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 6.117 -2.285 -2.871 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 -0.071 -1.300 2.038 0.00 0.00 +0.132 C BRANCH 34 35 ATOM 35 C LIG 1 1.044 -1.835 1.143 0.00 0.00 +0.029 C BRANCH 35 36 ATOM 36 C LIG 1 0.642 -2.056 -0.312 0.00 0.00 +0.115 C BRANCH 36 37 ATOM 37 C LIG 1 1.760 -2.706 -1.098 0.00 0.00 +0.390 C ATOM 38 F LIG 1 1.404 -2.871 -2.390 0.00 0.00 -0.171 F ATOM 39 F LIG 1 2.885 -1.960 -1.071 0.00 0.00 -0.171 F ATOM 40 F LIG 1 2.061 -3.924 -0.597 0.00 0.00 -0.171 F ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 12