REMARK Name = BDB029026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.592 -4.381 -1.285 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.514 -3.458 -1.006 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.833 -2.266 -0.344 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.970 -1.971 0.012 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.683 -1.417 -0.117 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.498 -0.141 0.484 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.147 0.151 0.377 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.530 -0.890 -0.277 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.455 -1.857 -0.562 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.168 -3.021 -1.189 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.214 -3.764 -1.385 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.446 0.760 1.113 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.486 2.111 0.747 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.401 2.984 1.355 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.280 2.510 2.330 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.232 1.162 2.698 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.308 0.551 3.903 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.324 0.290 2.096 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.388 4.409 0.957 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.278 5.318 1.765 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.477 4.648 -0.388 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.767 3.931 -1.039 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.590 5.615 -0.663 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.204 3.351 2.891 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.678 2.858 3.586 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.108 -0.977 -0.581 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.218 -0.487 -1.982 0.00 0.00 +0.237 C ATOM 28 N LIG 1 1.495 -0.634 -2.478 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.666 0.055 -3.205 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.573 0.167 -2.668 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.610 -1.202 -1.835 0.00 0.00 +0.057 A ATOM 32 C LIG 1 2.708 -2.552 -1.501 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 1.536 -3.731 -1.948 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.882 -2.975 -0.902 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.938 -2.167 -0.638 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.862 -0.871 -1.003 0.00 0.00 +0.123 A ATOM 37 C LIG 1 3.718 -0.373 -1.628 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 5.960 -0.015 -0.790 0.00 0.00 -0.310 N ATOM 39 C LIG 1 5.663 1.065 0.184 0.00 0.00 +0.147 C ATOM 40 C LIG 1 6.875 2.007 0.297 0.00 0.00 +0.239 C ATOM 41 O LIG 1 8.062 1.268 0.679 0.00 0.00 -0.365 OA ATOM 42 C LIG 1 8.357 0.251 -0.292 0.00 0.00 +0.179 C ATOM 43 C LIG 1 7.197 -0.747 -0.426 0.00 0.00 +0.134 C BRANCH 40 44 ATOM 44 C LIG 1 6.545 3.104 1.305 0.00 0.00 +0.417 C ATOM 45 F LIG 1 5.454 3.802 0.904 0.00 0.00 -0.168 F ATOM 46 F LIG 1 7.557 3.990 1.428 0.00 0.00 -0.168 F ATOM 47 F LIG 1 6.272 2.607 2.531 0.00 0.00 -0.168 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 8