REMARK Name = BDB027421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.425 -1.670 0.035 0.00 0.00 +0.071 A ATOM 2 N LIG 1 -1.306 -2.415 0.196 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.150 -1.940 -0.328 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.006 -0.741 -1.029 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -1.178 0.011 -1.206 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -2.386 -0.460 -0.654 0.00 0.00 +0.035 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.009 -3.295 1.826 0.00 0.00 +0.120 A ATOM 8 C LIG 1 -4.753 -3.560 2.368 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.597 -3.034 1.782 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -3.658 -2.221 0.637 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -4.935 -1.973 0.100 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -6.096 -2.500 0.686 0.00 0.00 +0.046 A BRANCH 7 14 ATOM 13 C LIG 1 -8.358 -3.616 1.981 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -7.056 -3.867 2.493 0.00 0.00 -0.495 OA ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 15 ATOM 15 N LIG 1 1.210 -0.299 -1.571 0.00 0.00 -0.326 N ATOM 16 C LIG 1 2.380 -0.325 -0.644 0.00 0.00 +0.133 C ATOM 17 C LIG 1 3.740 -0.065 -1.390 0.00 0.00 +0.075 C ATOM 18 C LIG 1 3.921 -1.196 -2.441 0.00 0.00 +0.031 C ATOM 19 C LIG 1 2.607 -1.770 -2.986 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.455 -0.777 -2.943 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 4.912 -0.046 -0.387 0.00 0.00 +0.063 A ATOM 22 N LIG 1 4.614 0.146 0.925 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 5.633 0.211 1.823 0.00 0.00 +0.074 A ATOM 24 C LIG 1 5.274 0.416 3.263 0.00 0.00 +0.068 C ATOM 25 C LIG 1 6.963 0.098 1.446 0.00 0.00 +0.144 A ATOM 26 F LIG 1 7.947 0.167 2.352 0.00 0.00 -0.204 F ATOM 27 C LIG 1 7.272 -0.082 0.108 0.00 0.00 +0.042 A ATOM 28 C LIG 1 6.238 -0.148 -0.824 0.00 0.00 +0.028 A ENDBRANCH 17 21 BRANCH 17 29 ATOM 29 N LIG 1 3.685 1.243 -2.105 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 3.498 1.962 -1.403 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 4.604 1.463 -2.483 0.00 0.00 +0.119 HD ENDBRANCH 17 29 ENDBRANCH 4 15 BRANCH 5 32 ATOM 32 C LIG 1 -1.177 1.337 -1.924 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -0.946 2.438 -1.012 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -1.901 3.157 -0.350 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.194 4.121 0.352 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -1.948 5.006 1.140 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -3.294 4.880 1.146 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -3.848 3.889 0.414 0.00 0.00 +0.225 A ATOM 39 N LIG 1 0.161 4.020 0.101 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -3.234 2.980 -0.372 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.271 2.996 -0.720 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -1.379 6.025 1.895 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -0.446 6.275 1.590 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -2.035 6.771 2.083 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8