REMARK Name = BDB027479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.848 -0.550 -0.178 0.00 0.00 +0.071 A ATOM 2 N LIG 1 2.153 -1.442 -0.910 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.820 -1.530 -0.688 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.075 -0.771 0.228 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.804 0.183 0.954 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.202 0.273 0.745 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 7.095 -0.402 -0.995 0.00 0.00 +0.155 A ATOM 8 C LIG 1 6.595 -0.095 0.272 0.00 0.00 +0.165 A ATOM 9 F LIG 1 7.433 0.252 1.260 0.00 0.00 -0.202 F ATOM 10 C LIG 1 5.228 -0.141 0.553 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.301 -0.494 -0.439 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.816 -0.811 -1.711 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.191 -0.764 -1.991 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 8.990 -0.645 -2.414 0.00 0.00 +0.277 C ATOM 15 O LIG 1 8.452 -0.316 -1.140 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.290 -1.025 0.315 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -2.119 -0.404 -0.738 0.00 0.00 +0.127 C ATOM 18 C LIG 1 -3.422 -1.241 -0.970 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -4.124 -1.444 0.394 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -3.189 -2.054 1.442 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.936 -1.196 1.615 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -4.327 -0.475 -1.851 0.00 0.00 -0.323 NA ATOM 23 H LIG 1 -4.592 0.407 -1.409 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -5.204 -0.984 -1.996 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -3.033 -2.559 -1.687 0.00 0.00 +0.136 C BRANCH 25 26 ATOM 26 C LIG 1 -4.128 -3.594 -1.813 0.00 0.00 +0.392 C ATOM 27 F LIG 1 -3.720 -4.614 -2.604 0.00 0.00 -0.171 F ATOM 28 F LIG 1 -5.256 -3.087 -2.354 0.00 0.00 -0.171 F ATOM 29 F LIG 1 -4.450 -4.130 -0.616 0.00 0.00 -0.171 F ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 30 ATOM 30 C LIG 1 0.199 1.180 1.915 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -0.622 2.186 1.263 0.00 0.00 -0.310 N ATOM 32 C LIG 1 -1.802 2.685 1.749 0.00 0.00 +0.166 A ATOM 33 C LIG 1 -2.189 3.645 0.827 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -3.397 4.314 1.083 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -4.104 3.972 2.184 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 -3.595 3.028 3.005 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -1.271 3.739 -0.198 0.00 0.00 -0.231 NA ATOM 38 N LIG 1 -2.452 2.325 2.868 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -0.333 2.867 0.108 0.00 0.00 +0.202 A BRANCH 34 40 ATOM 40 N LIG 1 -3.912 5.297 0.250 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -3.529 5.286 -0.688 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -4.908 5.426 0.360 0.00 0.00 +0.144 HD ENDBRANCH 34 40 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 9