REMARK Name = BDB027377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.855 0.515 0.490 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.065 0.814 -0.629 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.430 1.948 -1.363 0.00 0.00 +0.135 A ATOM 4 N LIG 1 -1.477 2.757 -1.083 0.00 0.00 -0.252 NA ATOM 5 C LIG 1 -2.256 2.440 -0.020 0.00 0.00 +0.090 A ATOM 6 C LIG 1 -1.963 1.334 0.780 0.00 0.00 +0.037 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.416 3.324 0.240 0.00 0.00 +0.089 A ATOM 8 N LIG 1 -4.085 3.788 -0.853 0.00 0.00 -0.251 NA ATOM 9 C LIG 1 -5.150 4.599 -0.649 0.00 0.00 +0.149 A ATOM 10 C LIG 1 -5.596 4.971 0.603 0.00 0.00 +0.141 A ATOM 11 F LIG 1 -6.657 5.776 0.743 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -4.922 4.503 1.718 0.00 0.00 +0.042 A ATOM 13 C LIG 1 -3.815 3.672 1.537 0.00 0.00 +0.033 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 1.036 -0.004 -0.962 0.00 0.00 -0.326 N ATOM 15 C LIG 1 2.324 0.626 -0.550 0.00 0.00 +0.133 C ATOM 16 C LIG 1 3.587 -0.103 -1.137 0.00 0.00 +0.075 C ATOM 17 C LIG 1 3.193 -1.550 -1.529 0.00 0.00 +0.031 C ATOM 18 C LIG 1 2.022 -1.618 -2.519 0.00 0.00 +0.021 C ATOM 19 C LIG 1 1.005 -0.487 -2.348 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 C LIG 1 4.691 -0.083 -0.060 0.00 0.00 +0.064 A ATOM 21 N LIG 1 4.909 -1.212 0.658 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 5.864 -1.172 1.610 0.00 0.00 +0.130 A ATOM 23 CL LIG 1 6.074 -2.642 2.470 0.00 0.00 -0.062 Cl ATOM 24 C LIG 1 6.627 -0.060 1.911 0.00 0.00 +0.040 A ATOM 25 C LIG 1 6.394 1.097 1.180 0.00 0.00 +0.005 A ATOM 26 C LIG 1 5.416 1.090 0.188 0.00 0.00 +0.025 A ENDBRANCH 16 20 BRANCH 16 27 ATOM 27 N LIG 1 4.084 0.581 -2.367 0.00 0.00 -0.319 NA ATOM 28 H LIG 1 4.863 0.035 -2.738 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 3.371 0.571 -3.091 0.00 0.00 +0.119 HD ENDBRANCH 16 27 ENDBRANCH 2 14 BRANCH 1 30 ATOM 30 C LIG 1 -0.581 -0.685 1.363 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -3.963 -4.058 0.558 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -2.698 -3.453 0.471 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -1.519 -3.843 -0.133 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -0.671 -2.871 0.133 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -1.250 -1.872 0.870 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -2.544 -2.238 1.121 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -3.468 -1.576 1.838 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -4.635 -2.254 1.853 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -4.928 -3.439 1.275 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -4.266 -5.276 -0.037 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -5.045 -5.738 0.411 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -3.447 -5.830 -0.259 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 7