REMARK Name = BDB011904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.551 -0.792 -0.762 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.580 -1.759 -0.715 0.00 0.00 -0.280 N ATOM 3 C LIG 1 0.730 -1.511 -1.334 0.00 0.00 +0.193 C ATOM 4 C LIG 1 1.385 -2.866 -1.262 0.00 0.00 -0.014 A ATOM 5 C LIG 1 0.622 -3.721 -0.453 0.00 0.00 -0.025 A ATOM 6 C LIG 1 1.024 -5.021 -0.203 0.00 0.00 +0.005 A ATOM 7 C LIG 1 2.212 -5.467 -0.788 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.974 -4.615 -1.604 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.564 -3.302 -1.846 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -0.596 -3.008 0.044 0.00 0.00 +0.144 C ATOM 11 O LIG 1 -1.358 0.274 -1.360 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 1.532 -0.469 -0.510 0.00 0.00 +0.238 C ATOM 13 N LIG 1 2.413 0.291 -1.264 0.00 0.00 -0.313 N ATOM 14 H LIG 1 2.600 0.004 -2.215 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 1.424 -0.344 0.710 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 3.335 1.216 -0.629 0.00 0.00 +0.109 C BRANCH 16 17 ATOM 17 C LIG 1 3.792 2.308 -1.596 0.00 0.00 +0.054 C BRANCH 17 18 ATOM 18 C LIG 1 4.781 3.249 -0.959 0.00 0.00 -0.046 A ATOM 19 C LIG 1 6.159 3.029 -1.086 0.00 0.00 +0.004 A ATOM 20 C LIG 1 7.072 3.893 -0.478 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.616 4.981 0.264 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.248 5.206 0.401 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.333 4.343 -0.206 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 C LIG 1 -2.895 -1.052 -0.046 0.00 0.00 +0.162 C BRANCH 24 26 ATOM 25 C LIG 1 -4.009 0.237 1.769 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -3.222 0.197 0.644 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -2.878 1.051 0.217 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -4.517 -0.779 2.243 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -4.267 1.657 2.341 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -2.982 2.463 2.534 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -4.367 1.161 4.757 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -5.101 1.581 3.567 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -5.819 0.872 3.386 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 34 ATOM 34 C LIG 1 -4.035 -1.471 -1.007 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -4.278 -0.475 -2.147 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -3.823 -2.870 -1.585 0.00 0.00 +0.009 C ENDBRANCH 24 34 ENDBRANCH 1 24 TORSDOF 9