REMARK Name = BDB016625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.536 -1.399 0.244 0.00 0.00 -0.276 NA ATOM 2 C LIG 1 -1.790 0.059 0.132 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -2.702 0.511 -0.991 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.846 1.105 -0.449 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.859 1.624 -1.227 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.702 1.539 -2.610 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.561 0.948 -3.179 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.931 2.166 -3.641 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.796 1.081 0.936 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.505 1.436 1.561 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.547 0.427 -2.366 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.630 0.478 1.396 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.344 0.308 2.572 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.393 0.737 0.097 0.00 0.00 +0.082 C ATOM 15 C LIG 1 0.508 -0.334 0.735 0.00 0.00 +0.141 C ATOM 16 N LIG 1 1.902 -0.230 0.366 0.00 0.00 -0.227 N ATOM 17 C LIG 1 2.537 -1.071 -0.511 0.00 0.00 +0.221 A ATOM 18 C LIG 1 3.837 -0.642 -0.502 0.00 0.00 +0.063 A ATOM 19 C LIG 1 3.909 0.479 0.403 0.00 0.00 +0.097 A ATOM 20 C LIG 1 5.122 1.150 0.626 0.00 0.00 +0.045 A ATOM 21 C LIG 1 6.209 0.617 -0.108 0.00 0.00 +0.061 A ATOM 22 C LIG 1 6.084 -0.508 -0.998 0.00 0.00 +0.016 A ATOM 23 C LIG 1 4.877 -1.197 -1.238 0.00 0.00 +0.016 A ATOM 24 O LIG 1 1.925 -2.077 -1.140 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 0.494 -2.003 -1.167 0.00 0.00 +0.251 C ATOM 26 N LIG 1 2.693 0.705 0.929 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 -0.097 -1.650 0.213 0.00 0.00 +0.121 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.318 2.155 0.638 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.533 3.232 -0.238 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.784 2.977 -1.532 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.492 4.554 0.206 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.769 5.855 -0.887 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.233 4.829 1.546 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.016 3.776 2.433 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.059 2.452 1.984 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 7.562 1.219 0.020 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.566 0.847 -0.559 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.594 2.260 0.869 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.530 2.551 0.853 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 21 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.485 -2.344 -0.316 0.00 0.00 +0.089 C BRANCH 40 42 ATOM 41 C LIG 1 -1.510 -4.704 0.099 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -2.624 -3.706 0.407 0.00 0.00 -0.003 C ATOM 43 C LIG 1 -2.805 -3.544 1.918 0.00 0.00 +0.008 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 5