REMARK Name = BDB022324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.048 1.194 -0.555 0.00 0.00 +0.134 A ATOM 2 C LIG 1 -2.566 1.300 -0.505 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -1.897 1.367 -1.724 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -0.501 1.452 -1.714 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.204 1.478 -0.503 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.458 1.414 0.724 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -2.653 1.374 -2.921 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -1.987 1.464 -4.208 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -4.048 1.352 -2.887 0.00 0.00 +0.350 A ATOM 10 O LIG 1 -4.706 1.417 -3.924 0.00 0.00 -0.244 OA ATOM 11 C LIG 1 -1.858 1.351 0.707 0.00 0.00 +0.036 A ATOM 12 N LIG 1 -4.686 1.242 -1.681 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -4.749 1.042 0.630 0.00 0.00 -0.319 N ATOM 14 H LIG 1 -4.262 0.490 1.335 0.00 0.00 +0.148 HD BRANCH 13 16 ATOM 15 C LIG 1 -6.879 1.395 1.749 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -6.166 0.626 0.637 0.00 0.00 +0.136 C BRANCH 16 17 ATOM 17 C LIG 1 -6.279 -0.875 0.906 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -5.290 -1.455 1.635 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -5.419 -2.774 1.871 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -6.483 -3.525 1.432 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -7.441 -2.842 0.721 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -7.371 -1.525 0.454 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 0.212 1.494 1.960 0.00 0.00 -0.298 N ATOM 24 H LIG 1 -0.400 1.377 2.762 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 1.533 1.095 2.298 0.00 0.00 +0.147 A ATOM 26 C LIG 1 2.043 1.438 3.541 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 1.139 2.282 4.735 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 3.334 1.048 3.789 0.00 0.00 +0.137 A ATOM 29 N LIG 1 4.091 0.369 2.905 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 3.543 0.064 1.718 0.00 0.00 +0.220 A ATOM 31 N LIG 1 2.285 0.419 1.403 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 4.294 -0.681 0.796 0.00 0.00 -0.299 N ATOM 33 C LIG 1 5.741 -0.500 0.946 0.00 0.00 +0.117 C ATOM 34 C LIG 1 6.489 -1.518 0.087 0.00 0.00 +0.073 C ATOM 35 C LIG 1 7.997 -1.288 0.167 0.00 0.00 +0.015 C ATOM 36 C LIG 1 5.989 -1.429 -1.347 0.00 0.00 +0.257 C ATOM 37 F LIG 1 6.626 -2.365 -2.100 0.00 0.00 -0.205 F ATOM 38 F LIG 1 6.323 -0.222 -1.876 0.00 0.00 -0.205 F ATOM 39 C LIG 1 4.487 -1.638 -1.454 0.00 0.00 +0.073 C ATOM 40 C LIG 1 4.010 -1.528 -2.902 0.00 0.00 +0.015 C ATOM 41 C LIG 1 3.772 -0.618 -0.572 0.00 0.00 +0.117 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6