REMARK Name = BDB043462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.018 0.885 0.852 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -1.889 0.243 -0.164 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -3.413 0.335 0.233 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -3.708 0.188 1.632 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -2.591 -0.180 2.433 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -1.351 0.705 2.199 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.663 1.143 3.118 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.713 0.810 -1.575 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -1.905 2.176 -1.848 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.757 2.671 -3.146 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.423 1.805 -4.183 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.236 2.416 -5.780 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.239 0.448 -3.936 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.385 -0.048 -2.638 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -4.277 -0.657 -0.533 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -5.093 -0.209 -1.586 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -5.865 -1.114 -2.314 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.851 -0.547 -3.606 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.842 -2.472 -2.008 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.039 -2.929 -0.964 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.261 -2.029 -0.233 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.375 1.297 0.522 0.00 0.00 +0.096 C BRANCH 22 24 ATOM 23 C LIG 1 1.841 3.385 0.236 0.00 0.00 +0.006 C ATOM 24 C LIG 1 0.556 2.806 0.807 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.449 0.426 1.247 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 N LIG 1 2.504 -0.021 0.273 0.00 0.00 -0.205 N BRANCH 26 27 ATOM 27 C LIG 1 3.865 0.206 0.681 0.00 0.00 +0.051 A ATOM 28 C LIG 1 4.691 0.939 -0.176 0.00 0.00 +0.027 A ATOM 29 C LIG 1 6.029 1.153 0.159 0.00 0.00 +0.040 A ATOM 30 C LIG 1 6.531 0.626 1.343 0.00 0.00 +0.124 A ATOM 31 F LIG 1 7.816 0.829 1.662 0.00 0.00 -0.205 F ATOM 32 C LIG 1 5.722 -0.114 2.199 0.00 0.00 +0.040 A ATOM 33 C LIG 1 4.383 -0.328 1.866 0.00 0.00 +0.027 A ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 S LIG 1 2.218 -1.598 -0.355 0.00 0.00 +0.048 S ATOM 35 O LIG 1 0.872 -1.609 -0.892 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 2.604 -2.571 0.646 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 3.307 -1.790 -1.800 0.00 0.00 +0.152 C ATOM 38 C LIG 1 4.630 -2.458 -1.538 0.00 0.00 +0.030 C ATOM 39 C LIG 1 3.524 -3.222 -2.214 0.00 0.00 +0.030 C ENDBRANCH 34 37 ENDBRANCH 26 34 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 40 ATOM 40 C LIG 1 -3.031 -0.117 3.893 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 C LIG 1 -2.121 -0.941 4.755 0.00 0.00 +0.308 C ATOM 42 O LIG 1 -1.336 -1.798 4.386 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -2.284 -0.676 6.065 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -1.636 -1.260 6.513 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12