REMARK Name = BDB002331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.752 -1.250 -0.729 0.00 0.00 +0.162 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.341 -0.140 -0.054 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.539 -0.648 -1.055 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.563 -0.153 -1.940 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.147 -0.369 1.141 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.502 0.756 -0.539 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -4.792 0.701 0.430 0.00 0.00 +0.230 C ATOM 8 N LIG 1 -3.437 0.889 0.575 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.019 0.847 1.499 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.316 0.567 -0.676 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.613 0.767 1.747 0.00 0.00 +0.137 C ATOM 12 C LIG 1 -5.058 -0.135 2.849 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 13 C LIG 1 -7.391 -0.871 1.242 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -7.054 0.530 1.472 0.00 0.00 -0.309 NA ATOM 15 H LIG 1 -7.272 1.042 0.612 0.00 0.00 +0.122 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -1.993 2.122 -1.056 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -1.327 2.965 0.036 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -3.118 2.924 -1.718 0.00 0.00 +0.009 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 1.836 -0.147 -0.845 0.00 0.00 +0.238 C ATOM 20 N LIG 1 3.008 -0.476 -0.182 0.00 0.00 -0.283 N ATOM 21 H LIG 1 2.975 -1.321 0.367 0.00 0.00 +0.155 HD ATOM 22 O LIG 1 1.621 0.868 -1.505 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 C LIG 1 4.226 0.255 -0.126 0.00 0.00 +0.041 A ATOM 24 C LIG 1 5.307 -0.242 0.676 0.00 0.00 +0.003 A ATOM 25 C LIG 1 6.520 0.499 0.709 0.00 0.00 -0.016 A ATOM 26 C LIG 1 7.609 0.055 1.478 0.00 0.00 +0.008 A ATOM 27 C LIG 1 7.534 -1.116 2.226 0.00 0.00 +0.001 A ATOM 28 C LIG 1 6.364 -1.859 2.215 0.00 0.00 +0.001 A ATOM 29 C LIG 1 6.643 1.683 -0.026 0.00 0.00 +0.008 A ATOM 30 C LIG 1 5.589 2.153 -0.798 0.00 0.00 +0.002 A ATOM 31 C LIG 1 5.271 -1.431 1.455 0.00 0.00 +0.010 A ATOM 32 C LIG 1 4.392 1.444 -0.848 0.00 0.00 +0.024 A ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 C LIG 1 1.085 -2.462 -1.628 0.00 0.00 +0.012 C ATOM 34 C LIG 1 0.128 -3.625 -1.349 0.00 0.00 +0.009 C ATOM 35 C LIG 1 1.079 -2.132 -3.124 0.00 0.00 +0.009 C ENDBRANCH 1 33 TORSDOF 9