REMARK Name = BDB056633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.001 1.068 -0.128 0.00 0.00 -0.289 N ATOM 2 C LIG 1 0.937 -0.059 -0.410 0.00 0.00 +0.114 C ATOM 3 C LIG 1 2.208 -0.036 0.502 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.729 1.363 0.864 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.043 2.537 0.159 0.00 0.00 +0.055 C ATOM 6 C LIG 1 2.516 2.701 -1.295 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.518 2.340 0.172 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.220 3.305 0.379 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.314 -1.461 -0.325 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.215 -2.254 -1.481 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.318 -3.545 -1.422 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.744 -4.064 -0.203 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.409 -5.648 -0.131 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.638 -3.306 0.959 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.109 -2.015 0.899 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 3.333 -0.932 -0.018 0.00 0.00 -0.041 A ATOM 17 C LIG 1 3.959 -0.701 -1.253 0.00 0.00 +0.024 A ATOM 18 C LIG 1 4.974 -1.549 -1.701 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 5.720 -1.250 -3.223 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 5.385 -2.633 -0.932 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.777 -2.872 0.298 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.760 -2.028 0.752 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.435 1.066 -0.613 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 -1.009 2.130 -2.907 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -1.529 0.915 -2.150 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.325 0.066 0.137 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 S LIG 1 -4.037 0.585 0.242 0.00 0.00 -0.024 S ATOM 28 O LIG 1 -4.582 0.604 -1.103 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 -4.082 1.782 1.061 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.899 -0.745 1.162 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -4.826 -2.068 0.388 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.282 -0.924 2.556 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -6.374 -0.334 1.314 0.00 0.00 +0.035 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 2.346 3.854 0.928 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 3.810 4.149 1.094 0.00 0.00 +0.306 C ATOM 36 O LIG 1 4.556 4.617 0.250 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 4.279 3.807 2.309 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 5.225 4.062 2.280 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10