REMARK Name = BDB005777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.701 0.364 -0.577 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.598 1.715 -0.294 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.555 1.911 0.701 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -1.702 3.152 1.321 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -0.848 4.147 0.886 0.00 0.00 +0.112 A ATOM 6 N LIG 1 0.063 3.977 -0.100 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.273 0.773 0.938 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 0.201 2.779 -0.727 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.782 -0.133 0.131 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -2.192 -1.424 0.011 0.00 0.00 -0.288 N ATOM 11 C LIG 1 -2.818 -1.990 1.242 0.00 0.00 +0.174 C ATOM 12 C LIG 1 -3.476 -3.331 0.893 0.00 0.00 +0.145 C ATOM 13 C LIG 1 -3.805 -3.942 2.251 0.00 0.00 +0.039 C ATOM 14 C LIG 1 -2.757 -3.364 3.213 0.00 0.00 +0.080 C ATOM 15 O LIG 1 -4.623 -3.173 0.060 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -4.461 -2.080 -0.870 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -1.882 -2.451 2.358 0.00 0.00 +0.269 C ATOM 18 F LIG 1 -1.365 -1.446 3.088 0.00 0.00 -0.204 F ATOM 19 F LIG 1 -0.846 -3.175 1.864 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -2.989 -1.745 -1.209 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 21 ATOM 21 C LIG 1 -0.883 5.505 1.481 0.00 0.00 +0.201 A ATOM 22 N LIG 1 -1.563 5.762 2.611 0.00 0.00 -0.270 N ATOM 23 H LIG 1 -2.077 5.151 3.219 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 -1.375 7.061 2.890 0.00 0.00 +0.440 A ATOM 25 O LIG 1 -1.825 7.649 3.860 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 -0.592 7.610 1.910 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 -0.283 6.548 1.004 0.00 0.00 -0.053 NA ENDBRANCH 5 21 BRANCH 8 28 ATOM 28 C LIG 1 1.165 2.744 -1.812 0.00 0.00 +0.022 A ATOM 29 C LIG 1 2.534 2.925 -1.579 0.00 0.00 +0.033 A ATOM 30 C LIG 1 3.429 2.885 -2.643 0.00 0.00 +0.060 A ATOM 31 CL LIG 1 5.113 3.072 -2.375 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 2.930 2.673 -3.919 0.00 0.00 +0.130 A ATOM 33 N LIG 1 1.614 2.510 -4.194 0.00 0.00 -0.261 NA ATOM 34 C LIG 1 0.767 2.574 -3.139 0.00 0.00 +0.120 A ENDBRANCH 8 28 BRANCH 1 35 ATOM 35 C LIG 1 0.197 -0.457 -1.374 0.00 0.00 +0.128 C BRANCH 35 40 ATOM 36 C LIG 1 5.105 -2.401 0.288 0.00 0.00 +0.007 C ATOM 37 C LIG 1 4.096 -2.002 -0.790 0.00 0.00 -0.014 C ATOM 38 C LIG 1 3.540 -0.588 -0.546 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.216 -0.613 0.213 0.00 0.00 +0.005 C ATOM 40 C LIG 1 1.118 -1.382 -0.550 0.00 0.00 +0.009 C ATOM 41 C LIG 1 1.708 -2.466 -1.475 0.00 0.00 +0.005 C ATOM 42 C LIG 1 2.985 -3.061 -0.894 0.00 0.00 +0.003 C ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 5