REMARK Name = BDB027273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.288 -0.390 -0.704 0.00 0.00 +0.071 A ATOM 2 N LIG 1 1.890 -1.648 -0.405 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.591 -1.833 -0.065 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.381 -0.831 -0.013 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.037 0.460 -0.360 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.386 0.673 -0.701 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.480 0.047 -1.681 0.00 0.00 +0.155 A ATOM 8 C LIG 1 5.781 1.080 -1.057 0.00 0.00 +0.165 A ATOM 9 F LIG 1 6.376 2.240 -0.741 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.427 0.947 -0.735 0.00 0.00 +0.052 A ATOM 11 C LIG 1 3.719 -0.229 -1.032 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.437 -1.268 -1.652 0.00 0.00 +0.014 A ATOM 13 C LIG 1 5.793 -1.131 -1.974 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 8.562 1.197 -1.746 0.00 0.00 +0.277 C ATOM 15 O LIG 1 7.796 0.039 -2.053 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.718 -1.067 0.348 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -2.510 -1.642 -0.772 0.00 0.00 +0.129 C ATOM 18 C LIG 1 -3.942 -2.069 -0.299 0.00 0.00 +0.058 C ATOM 19 C LIG 1 -3.770 -3.209 0.738 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -2.460 -3.133 1.534 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.910 -1.717 1.663 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -4.617 -0.927 0.377 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 -4.701 -0.143 -0.267 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -5.555 -1.185 0.674 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -4.772 -2.533 -1.545 0.00 0.00 +0.133 C ATOM 26 C LIG 1 -6.171 -3.055 -1.219 0.00 0.00 +0.039 C BRANCH 25 27 ATOM 27 O LIG 1 -4.068 -3.558 -2.251 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -4.608 -3.821 -3.017 0.00 0.00 +0.210 HD ENDBRANCH 25 27 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 29 ATOM 29 C LIG 1 -0.905 1.637 -0.331 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 -0.917 2.279 0.968 0.00 0.00 -0.310 N ATOM 31 C LIG 1 -0.073 3.270 1.388 0.00 0.00 +0.166 A ATOM 32 C LIG 1 -0.506 3.582 2.667 0.00 0.00 +0.147 A ATOM 33 C LIG 1 0.207 4.583 3.347 0.00 0.00 +0.147 A ATOM 34 N LIG 1 1.237 5.188 2.713 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 1.548 4.778 1.464 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -1.609 2.826 3.013 0.00 0.00 -0.231 NA ATOM 37 N LIG 1 0.950 3.827 0.717 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -1.826 2.054 1.968 0.00 0.00 +0.202 A BRANCH 33 39 ATOM 39 N LIG 1 -0.111 5.004 4.633 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -1.059 4.771 4.907 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 0.222 5.939 4.822 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 9