REMARK Name = BDB029182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.493 -0.063 1.993 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.673 -1.373 1.644 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.912 -1.493 1.054 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.323 -2.804 0.594 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.359 -3.792 0.825 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.144 -3.510 1.435 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -1.665 -5.140 0.398 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.408 -3.022 0.064 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.509 -0.202 1.028 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.249 -2.343 1.853 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.600 0.662 1.621 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.795 0.242 0.521 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.876 1.352 -0.331 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.118 1.781 -0.824 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.285 1.105 -0.464 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.201 -0.005 0.382 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.631 -0.853 0.851 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.967 -0.435 0.874 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.152 2.934 -1.752 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.718 2.896 -2.834 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -4.482 4.053 -1.334 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -4.205 4.180 -0.371 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -4.603 4.879 -1.906 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.503 1.550 -0.904 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.175 0.893 -0.644 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.672 0.467 2.676 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 2.394 -0.310 1.144 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.998 -1.220 1.397 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 1.793 0.802 1.711 0.00 0.00 +0.237 C ATOM 30 O LIG 1 2.119 1.972 1.523 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 5.115 0.723 -1.231 0.00 0.00 +0.126 A ATOM 32 N LIG 1 5.580 -0.479 -1.626 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 5.008 -1.588 -1.110 0.00 0.00 +0.235 A ATOM 34 F LIG 1 5.510 -2.763 -1.525 0.00 0.00 -0.182 F ATOM 35 C LIG 1 3.966 -1.580 -0.198 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 3.332 -3.069 0.402 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 3.467 -0.344 0.214 0.00 0.00 +0.060 A ATOM 38 C LIG 1 4.051 0.809 -0.323 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 39 C LIG 1 6.688 1.631 -2.805 0.00 0.00 +0.130 C ATOM 40 N LIG 1 5.677 1.890 -1.778 0.00 0.00 -0.321 N ATOM 41 C LIG 1 6.060 2.904 -0.794 0.00 0.00 +0.130 C ENDBRANCH 31 40 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7