REMARK Name = BDB009697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.736 0.011 -1.430 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.405 -1.267 -0.746 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.112 -1.600 -0.681 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.857 -0.849 -1.786 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.686 0.674 -1.633 0.00 0.00 +0.053 C ATOM 6 C LIG 1 2.311 1.356 -2.871 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.190 1.028 -1.637 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.171 2.194 -1.819 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.021 -1.364 0.650 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.828 -0.366 1.621 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.401 -0.482 2.890 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.170 -1.599 3.203 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.884 -1.733 4.762 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.367 -2.603 2.260 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.792 -2.488 0.992 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.365 -3.104 -0.727 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.747 -3.776 0.447 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.960 -5.155 0.436 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.422 -5.958 1.886 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.796 -5.886 -0.737 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.415 -5.234 -1.908 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.198 -3.853 -1.903 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.153 0.322 -1.796 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -2.293 -1.313 -3.755 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -2.921 -0.851 -2.444 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.942 0.943 -0.617 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 -4.156 1.656 -1.102 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 -3.934 3.094 -1.346 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 -5.623 1.235 -0.356 0.00 0.00 +0.034 S ATOM 30 O LIG 1 -5.696 -0.210 -0.324 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 -6.674 2.022 -0.965 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 -5.472 1.746 1.387 0.00 0.00 +0.148 C ATOM 33 C LIG 1 -6.790 1.991 2.071 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -5.911 3.153 1.690 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.280 1.283 -0.342 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 3.756 1.040 -0.086 0.00 0.00 +0.214 C ATOM 37 N LIG 1 4.177 1.574 1.113 0.00 0.00 -0.313 N ATOM 38 H LIG 1 3.611 2.294 1.550 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 4.499 0.424 -0.839 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 5.586 1.585 1.478 0.00 0.00 +0.137 C BRANCH 40 41 ATOM 41 C LIG 1 5.752 1.880 2.973 0.00 0.00 +0.157 C BRANCH 41 42 ATOM 42 O LIG 1 5.163 3.163 3.255 0.00 0.00 -0.388 OA ATOM 43 H LIG 1 5.840 3.814 2.975 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 7.223 1.909 3.393 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 O LIG 1 7.872 3.004 2.743 0.00 0.00 -0.392 OA ATOM 46 H LIG 1 8.803 2.990 3.030 0.00 0.00 +0.210 HD ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 15