REMARK Name = BDB022658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.142 -1.474 -0.247 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.893 -1.850 -1.163 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -4.247 0.505 -2.919 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -3.997 0.352 -1.569 0.00 0.00 +0.166 A ATOM 5 N LIG 1 -2.846 -0.373 -1.487 0.00 0.00 -0.183 N ATOM 6 C LIG 1 -2.305 -0.733 -0.247 0.00 0.00 +0.221 A ATOM 7 N LIG 1 -2.933 -0.355 0.829 0.00 0.00 -0.181 NA ATOM 8 C LIG 1 -4.086 0.397 0.705 0.00 0.00 +0.220 A ATOM 9 N LIG 1 -2.322 -0.742 -2.678 0.00 0.00 -0.170 NA ATOM 10 N LIG 1 -4.624 0.749 -0.434 0.00 0.00 -0.195 NA ATOM 11 C LIG 1 -3.177 -0.192 -3.547 0.00 0.00 +0.141 A BRANCH 3 13 ATOM 12 C LIG 1 -4.905 2.360 -4.473 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -5.390 1.231 -3.560 0.00 0.00 +0.018 C ATOM 14 C LIG 1 -6.303 0.275 -4.329 0.00 0.00 +0.012 C ENDBRANCH 3 13 BRANCH 8 15 ATOM 15 N LIG 1 -4.651 0.754 1.895 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.264 0.238 2.675 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.034 1.181 2.026 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -6.210 1.925 3.350 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.678 2.258 3.569 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.471 1.072 3.529 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -8.400 0.415 2.264 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.974 -0.023 1.966 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 8 15 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 C LIG 1 -0.752 -2.281 0.884 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 0.601 -2.894 0.622 0.00 0.00 -0.029 A ATOM 25 C LIG 1 1.750 -2.084 0.585 0.00 0.00 +0.028 A ATOM 26 C LIG 1 3.016 -2.630 0.333 0.00 0.00 +0.034 A ATOM 27 C LIG 1 3.127 -4.004 0.121 0.00 0.00 +0.023 A ATOM 28 C LIG 1 1.992 -4.819 0.150 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.735 -4.269 0.397 0.00 0.00 +0.005 A BRANCH 26 30 ATOM 30 N LIG 1 4.109 -1.739 0.317 0.00 0.00 -0.282 N ATOM 31 H LIG 1 3.887 -0.765 0.471 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 5.426 -2.034 0.046 0.00 0.00 +0.241 C ATOM 33 O LIG 1 5.901 -3.111 -0.293 0.00 0.00 -0.271 OA BRANCH 32 34 ATOM 34 C LIG 1 6.328 -0.854 0.130 0.00 0.00 +0.064 C ATOM 35 C LIG 1 6.269 0.063 1.111 0.00 0.00 -0.007 C BRANCH 35 36 ATOM 36 C LIG 1 7.177 1.252 1.283 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 N LIG 1 8.355 1.267 0.418 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 8.984 2.599 0.369 0.00 0.00 +0.121 C ATOM 39 C LIG 1 10.456 2.343 0.046 0.00 0.00 +0.181 C ATOM 40 F LIG 1 11.222 2.860 1.048 0.00 0.00 -0.244 F ATOM 41 C LIG 1 10.607 0.834 0.050 0.00 0.00 +0.053 C ATOM 42 C LIG 1 9.424 0.372 0.884 0.00 0.00 +0.087 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 34 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10