REMARK Name = BDB043568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.066 0.633 -1.049 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.323 -0.057 -0.634 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.578 0.870 -0.676 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.311 2.061 0.065 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -1.246 2.799 -0.514 0.00 0.00 +0.215 C ATOM 6 C LIG 1 0.013 2.022 -0.995 0.00 0.00 +0.246 C ATOM 7 O LIG 1 1.022 2.639 -1.333 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.585 -1.307 -1.475 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.852 -2.534 -0.846 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.112 -3.678 -1.604 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.107 -3.604 -2.995 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.427 -5.014 -3.926 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.845 -2.396 -3.636 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.588 -1.250 -2.880 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.808 0.234 -0.048 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -3.918 0.092 1.346 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -5.037 -0.523 1.906 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.152 -0.698 3.613 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -6.060 -1.005 1.092 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.964 -0.868 -0.292 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.846 -0.252 -0.859 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.200 -0.165 -1.111 0.00 0.00 +0.098 C BRANCH 22 24 ATOM 23 C LIG 1 2.963 -0.974 -2.769 0.00 0.00 +0.006 C ATOM 24 C LIG 1 2.095 0.194 -2.313 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.872 -0.371 0.262 0.00 0.00 +0.189 C BRANCH 25 26 ATOM 26 S LIG 1 3.262 0.656 0.726 0.00 0.00 -0.024 S ATOM 27 O LIG 1 4.339 0.414 -0.216 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 2.807 2.013 0.977 0.00 0.00 -0.174 OA BRANCH 26 29 ATOM 29 C LIG 1 3.827 -0.001 2.343 0.00 0.00 +0.080 C ATOM 30 C LIG 1 4.260 -1.467 2.216 0.00 0.00 +0.035 C ATOM 31 C LIG 1 2.716 0.126 3.395 0.00 0.00 +0.035 C ATOM 32 C LIG 1 5.038 0.838 2.794 0.00 0.00 +0.035 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -0.846 3.875 0.498 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 C LIG 1 0.163 3.297 1.451 0.00 0.00 +0.308 C ATOM 35 O LIG 1 0.069 2.220 2.023 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 1.278 4.049 1.512 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 2.014 3.388 1.599 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10