REMARK Name = BDB027308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.528 -1.510 -0.504 0.00 0.00 +0.071 A ATOM 2 N LIG 1 -1.855 -2.059 0.529 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.670 -1.501 0.880 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.073 -0.397 0.267 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.809 0.191 -0.777 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -2.036 -0.386 -1.165 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.279 -3.434 -1.482 0.00 0.00 +0.155 A ATOM 8 C LIG 1 -5.525 -2.789 -2.463 0.00 0.00 +0.165 A ATOM 9 F LIG 1 -5.958 -2.757 -3.733 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -4.311 -2.166 -2.165 0.00 0.00 +0.052 A ATOM 11 C LIG 1 -3.807 -2.162 -0.857 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -4.571 -2.824 0.124 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -5.790 -3.450 -0.178 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 -8.226 -4.687 -0.930 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -7.450 -4.002 -1.904 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 1.158 0.110 0.670 0.00 0.00 -0.327 N ATOM 17 C LIG 1 2.301 -0.039 -0.263 0.00 0.00 +0.129 C ATOM 18 C LIG 1 3.576 -0.612 0.438 0.00 0.00 +0.064 C ATOM 19 C LIG 1 3.939 0.296 1.637 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.745 0.978 2.315 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.434 0.239 2.106 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 3.268 -1.986 0.930 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 2.270 -2.041 1.130 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 3.396 -2.626 0.139 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 4.740 -0.680 -0.607 0.00 0.00 +0.202 C BRANCH 25 26 ATOM 26 C LIG 1 6.134 -1.011 -0.042 0.00 0.00 +0.371 C ATOM 27 F LIG 1 6.628 0.034 0.666 0.00 0.00 -0.206 F ATOM 28 F LIG 1 6.125 -2.086 0.776 0.00 0.00 -0.206 F ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 O LIG 1 4.362 -1.605 -1.657 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 5.090 -1.653 -2.301 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 31 ATOM 31 C LIG 1 -0.363 1.458 -1.474 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -0.205 2.591 -0.576 0.00 0.00 -0.310 N ATOM 33 C LIG 1 0.821 3.497 -0.611 0.00 0.00 +0.166 A ATOM 34 C LIG 1 0.538 4.390 0.410 0.00 0.00 +0.147 A ATOM 35 C LIG 1 1.461 5.430 0.612 0.00 0.00 +0.147 A ATOM 36 N LIG 1 2.533 5.512 -0.208 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 2.676 4.574 -1.169 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -0.653 4.071 1.030 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 1.875 3.525 -1.446 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -1.072 2.988 0.409 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 1.314 6.396 1.600 0.00 0.00 -0.341 N ATOM 42 H LIG 1 0.361 6.481 1.937 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 1.815 7.246 1.381 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10