REMARK Name = BDB027223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.495 -0.852 0.257 0.00 0.00 +0.053 A ATOM 2 C LIG 1 0.078 0.260 -0.377 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.432 0.203 -0.762 0.00 0.00 +0.035 A ATOM 4 C LIG 1 2.186 -0.947 -0.532 0.00 0.00 +0.071 A ATOM 5 N LIG 1 1.641 -2.029 0.070 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.341 -1.957 0.443 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.611 -1.073 -0.907 0.00 0.00 +0.003 A ATOM 8 C LIG 1 4.470 -1.911 -0.178 0.00 0.00 +0.052 A ATOM 9 C LIG 1 5.816 -2.036 -0.520 0.00 0.00 +0.165 A ATOM 10 F LIG 1 6.590 -2.848 0.217 0.00 0.00 -0.202 F ATOM 11 C LIG 1 6.362 -1.340 -1.600 0.00 0.00 +0.155 A ATOM 12 C LIG 1 5.524 -0.510 -2.342 0.00 0.00 +0.049 A ATOM 13 C LIG 1 4.168 -0.382 -1.999 0.00 0.00 +0.014 A BRANCH 11 14 ATOM 14 O LIG 1 7.693 -1.546 -1.833 0.00 0.00 -0.492 OA ATOM 15 C LIG 1 8.279 -0.849 -2.925 0.00 0.00 +0.277 C ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 18 ATOM 16 C LIG 1 -4.169 -1.624 0.108 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -2.682 -1.575 -0.356 0.00 0.00 +0.129 C ATOM 18 N LIG 1 -1.855 -0.834 0.641 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.087 -1.204 2.061 0.00 0.00 +0.105 C ATOM 20 C LIG 1 -2.922 -2.470 2.205 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -4.252 -2.405 1.444 0.00 0.00 +0.027 C BRANCH 16 22 ATOM 22 N LIG 1 -4.635 -0.225 0.341 0.00 0.00 -0.322 NA ATOM 23 H LIG 1 -3.901 0.255 0.868 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -4.672 0.270 -0.550 0.00 0.00 +0.119 HD ENDBRANCH 16 22 BRANCH 16 25 ATOM 25 C LIG 1 -5.024 -2.306 -0.999 0.00 0.00 +0.182 C BRANCH 25 27 ATOM 26 C LIG 1 -7.249 -1.730 -0.339 0.00 0.00 +0.194 C ATOM 27 O LIG 1 -6.312 -2.768 -0.587 0.00 0.00 -0.381 OA ENDBRANCH 25 27 ENDBRANCH 16 25 ENDBRANCH 1 18 BRANCH 2 28 ATOM 28 C LIG 1 -0.696 1.532 -0.617 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 N LIG 1 -0.434 2.513 0.416 0.00 0.00 -0.310 N ATOM 30 C LIG 1 0.486 3.523 0.358 0.00 0.00 +0.166 A ATOM 31 C LIG 1 0.326 4.215 1.548 0.00 0.00 +0.147 A ATOM 32 C LIG 1 1.167 5.322 1.751 0.00 0.00 +0.147 A ATOM 33 N LIG 1 2.077 5.625 0.797 0.00 0.00 -0.219 NA ATOM 34 C LIG 1 2.114 4.864 -0.318 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -0.664 3.642 2.322 0.00 0.00 -0.231 NA ATOM 36 N LIG 1 1.357 3.792 -0.630 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 -1.103 2.627 1.606 0.00 0.00 +0.202 A BRANCH 32 38 ATOM 38 N LIG 1 1.124 6.111 2.894 0.00 0.00 -0.341 N ATOM 39 H LIG 1 0.691 5.646 3.684 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 1.997 6.596 3.054 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9