REMARK Name = BDB022659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.203 0.676 -1.295 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -1.015 0.317 -2.232 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -3.959 -2.940 -1.442 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -3.739 -1.846 -0.628 0.00 0.00 +0.166 A ATOM 5 N LIG 1 -2.715 -1.157 -1.205 0.00 0.00 -0.183 N ATOM 6 C LIG 1 -2.237 0.034 -0.646 0.00 0.00 +0.221 A ATOM 7 N LIG 1 -2.799 0.469 0.444 0.00 0.00 -0.181 NA ATOM 8 C LIG 1 -3.820 -0.268 1.013 0.00 0.00 +0.220 A ATOM 9 N LIG 1 -2.251 -1.691 -2.359 0.00 0.00 -0.170 NA ATOM 10 N LIG 1 -4.299 -1.383 0.518 0.00 0.00 -0.195 NA ATOM 11 C LIG 1 -3.009 -2.786 -2.489 0.00 0.00 +0.141 A BRANCH 3 13 ATOM 12 C LIG 1 -4.310 -5.396 -1.092 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -4.973 -4.027 -1.255 0.00 0.00 +0.018 C ATOM 14 C LIG 1 -5.988 -4.055 -2.400 0.00 0.00 +0.012 C ENDBRANCH 3 13 BRANCH 8 15 ATOM 15 N LIG 1 -4.392 0.184 2.166 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -5.249 -0.314 2.389 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.347 1.567 2.613 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.286 2.430 1.774 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -6.750 2.052 1.994 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -6.988 1.422 3.254 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -6.204 1.983 4.300 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -4.731 1.639 4.097 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 8 15 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 C LIG 1 -0.928 2.078 -1.094 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 0.320 2.460 -1.849 0.00 0.00 -0.029 A ATOM 25 C LIG 1 1.571 1.954 -1.451 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.744 2.290 -2.140 0.00 0.00 +0.034 A ATOM 27 C LIG 1 2.656 3.141 -3.242 0.00 0.00 +0.023 A ATOM 28 C LIG 1 1.419 3.647 -3.650 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.256 3.308 -2.960 0.00 0.00 +0.005 A BRANCH 26 30 ATOM 30 N LIG 1 3.948 1.726 -1.672 0.00 0.00 -0.282 N ATOM 31 H LIG 1 3.864 1.117 -0.870 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 5.218 1.949 -2.153 0.00 0.00 +0.241 C ATOM 33 O LIG 1 5.562 2.733 -3.028 0.00 0.00 -0.271 OA BRANCH 32 34 ATOM 34 C LIG 1 6.279 1.175 -1.449 0.00 0.00 +0.064 C ATOM 35 C LIG 1 6.126 -0.069 -0.969 0.00 0.00 -0.007 C BRANCH 35 36 ATOM 36 C LIG 1 7.223 -0.844 -0.299 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 N LIG 1 6.801 -1.287 1.037 0.00 0.00 -0.293 NA ATOM 38 C LIG 1 7.780 -2.256 1.603 0.00 0.00 +0.160 C ATOM 39 C LIG 1 8.654 -1.505 2.607 0.00 0.00 +0.262 C ATOM 40 F LIG 1 9.967 -1.613 2.317 0.00 0.00 -0.204 F ATOM 41 F LIG 1 8.470 -1.994 3.856 0.00 0.00 -0.204 F ATOM 42 C LIG 1 8.206 -0.066 2.542 0.00 0.00 +0.092 C ATOM 43 C LIG 1 6.784 -0.189 2.026 0.00 0.00 +0.091 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 34 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10