REMARK Name = BDB038189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.509 2.203 -0.386 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.982 0.848 -0.147 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.849 -0.158 -0.308 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.353 0.181 0.577 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -0.613 1.687 0.676 0.00 0.00 +0.050 C ATOM 6 C LIG 1 0.078 2.468 -0.438 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.599 3.825 -1.199 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.162 5.053 -1.679 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.229 6.297 -2.203 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.805 5.247 -1.699 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.917 4.325 -1.285 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.397 3.155 -0.836 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.715 2.888 -0.792 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.996 3.561 -1.188 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.502 4.406 -0.943 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 11.111 0.438 -0.032 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.518 -0.950 -0.024 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.291 -1.906 0.071 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.127 -1.082 -0.111 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.297 0.057 -0.390 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.874 1.334 -0.409 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.089 2.476 -0.654 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.712 2.387 -0.889 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.159 1.111 -0.933 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.930 -0.034 -0.678 0.00 0.00 +0.028 A ATOM 26 C LIG 1 10.309 1.498 -0.197 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 8.540 -2.437 -0.004 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.785 -3.262 -1.268 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.985 -3.198 1.255 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 12.481 0.485 0.140 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 13.137 1.747 0.110 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 16.428 -0.074 0.703 0.00 0.00 +0.128 C ATOM 33 N LIG 1 15.041 0.300 0.626 0.00 0.00 -0.316 N ATOM 34 H LIG 1 14.334 -0.428 0.563 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 14.648 1.571 0.264 0.00 0.00 +0.250 C ATOM 36 O LIG 1 15.430 2.503 0.095 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -1.530 -0.422 0.024 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.748 -1.789 0.397 0.00 0.00 +0.119 C ATOM 39 C LIG 1 -2.587 -2.421 -0.728 0.00 0.00 +0.032 C ATOM 40 C LIG 1 -3.775 -3.221 -0.203 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -4.685 -2.311 0.626 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -5.924 -3.042 1.214 0.00 0.00 +0.113 C ATOM 43 N LIG 1 -6.696 -1.904 0.807 0.00 0.00 -0.329 N ATOM 44 C LIG 1 -5.745 -1.525 -0.198 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -3.923 -1.425 1.635 0.00 0.00 +0.012 C ATOM 46 C LIG 1 -2.461 -1.851 1.757 0.00 0.00 +0.032 C BRANCH 43 47 ATOM 47 C LIG 1 -8.096 -1.763 0.771 0.00 0.00 +0.030 A ATOM 48 C LIG 1 -8.693 -0.800 -0.057 0.00 0.00 +0.037 A ATOM 49 C LIG 1 -10.069 -0.680 -0.027 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -10.955 0.226 -0.753 0.00 0.00 +0.255 C ATOM 51 N LIG 1 -12.234 -0.080 -0.368 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -12.246 -1.053 0.593 0.00 0.00 +0.254 C ATOM 53 O LIG 1 -13.187 -1.507 1.216 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -10.579 1.070 -1.544 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 -10.857 -1.466 0.789 0.00 0.00 +0.050 A ATOM 56 C LIG 1 -10.314 -2.420 1.622 0.00 0.00 +0.015 A ATOM 57 C LIG 1 -8.920 -2.562 1.605 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 -13.382 0.722 -0.764 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -13.694 1.739 0.339 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -12.879 2.112 1.180 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -14.958 2.285 0.304 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -15.162 2.970 1.020 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -16.018 1.905 -0.482 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -17.118 2.436 -0.359 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -15.740 0.857 -1.535 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -14.631 -0.089 -1.097 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11