REMARK Name = BDB041817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.283 1.551 -0.420 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.361 2.235 -1.228 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.274 1.633 -1.834 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.833 2.574 -2.778 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.553 3.697 -2.749 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.903 0.220 -1.530 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.396 -0.090 -0.096 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.348 3.563 -1.648 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.909 0.255 0.002 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.721 -0.553 0.464 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.587 0.083 -1.789 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.553 0.344 -0.808 0.00 0.00 +0.017 A ATOM 13 C LIG 1 2.913 0.160 -1.084 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.343 -0.215 -2.357 0.00 0.00 +0.013 A ATOM 15 C LIG 1 2.396 -0.464 -3.347 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.033 -0.329 -3.062 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.876 0.387 0.008 0.00 0.00 +0.248 C ATOM 18 N LIG 1 4.568 -0.694 0.520 0.00 0.00 -0.282 N ATOM 19 C LIG 1 4.574 -2.091 0.057 0.00 0.00 +0.179 C ATOM 20 C LIG 1 5.505 -2.801 1.053 0.00 0.00 +0.039 C ATOM 21 C LIG 1 6.450 -1.697 1.503 0.00 0.00 +0.022 C ATOM 22 C LIG 1 5.534 -0.488 1.585 0.00 0.00 +0.109 C ATOM 23 O LIG 1 4.001 1.532 0.433 0.00 0.00 -0.270 OA BRANCH 19 24 ATOM 24 C LIG 1 3.267 -2.775 0.010 0.00 0.00 +0.085 C ATOM 25 N LIG 1 2.274 -3.372 -0.074 0.00 0.00 -0.195 NA ENDBRANCH 19 24 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 26 ATOM 26 C LIG 1 -2.886 4.727 -1.033 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -3.191 4.748 0.335 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -3.689 5.914 0.923 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -3.869 7.064 0.156 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.538 7.059 -1.198 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -3.038 5.898 -1.791 0.00 0.00 +0.028 A ENDBRANCH 8 26 BRANCH 7 32 ATOM 32 N LIG 1 -1.185 -1.486 0.280 0.00 0.00 -0.297 N ATOM 33 H LIG 1 -1.851 -2.188 -0.036 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -0.408 -1.846 1.371 0.00 0.00 +0.282 C ATOM 35 O LIG 1 0.277 -1.039 1.994 0.00 0.00 -0.267 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.482 -3.309 1.742 0.00 0.00 +0.216 A ATOM 37 N LIG 1 0.300 -3.742 2.750 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 0.246 -5.067 3.033 0.00 0.00 +0.147 A ATOM 39 C LIG 1 -0.610 -5.922 2.353 0.00 0.00 +0.052 A ATOM 40 C LIG 1 -1.385 -5.368 1.359 0.00 0.00 +0.115 A ATOM 41 N LIG 1 -1.347 -4.068 1.028 0.00 0.00 -0.232 NA BRANCH 38 42 ATOM 42 C LIG 1 1.122 -5.618 4.146 0.00 0.00 +0.434 C ATOM 43 F LIG 1 1.398 -6.949 3.989 0.00 0.00 -0.164 F ATOM 44 F LIG 1 0.538 -5.514 5.374 0.00 0.00 -0.164 F ATOM 45 F LIG 1 2.337 -5.009 4.249 0.00 0.00 -0.164 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -5.477 1.298 -1.549 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -4.711 1.880 -0.366 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8