REMARK Name = BDB013568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.305 -0.045 -0.279 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.024 0.310 -0.007 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.964 -0.630 0.461 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.561 -1.967 0.648 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.500 -3.025 1.157 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.767 -2.323 0.364 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.686 -1.378 -0.093 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.284 1.016 -0.786 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 6.122 0.819 -0.147 0.00 0.00 +0.147 A ATOM 10 C LIG 1 6.096 0.948 1.244 0.00 0.00 +0.130 A ATOM 11 C LIG 1 4.925 1.085 1.975 0.00 0.00 +0.117 A ATOM 12 N LIG 1 5.217 1.187 3.309 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 6.535 1.116 3.447 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 3.693 1.102 1.308 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.655 0.975 -0.099 0.00 0.00 -0.034 A ATOM 16 N LIG 1 7.061 0.973 2.215 0.00 0.00 -0.243 N ATOM 17 C LIG 1 8.486 0.868 2.047 0.00 0.00 +0.175 C ATOM 18 C LIG 1 4.872 0.851 -0.796 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 7.322 0.280 -2.123 0.00 0.00 +0.277 C ATOM 20 O LIG 1 7.336 0.691 -0.760 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 2.232 1.124 -2.322 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 2.478 -0.165 -3.062 0.00 0.00 +0.306 C ATOM 23 O LIG 1 3.371 -0.973 -2.868 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 1.609 -0.349 -4.076 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 1.861 -1.218 -4.452 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -2.368 -0.137 0.748 0.00 0.00 +0.144 C BRANCH 26 27 ATOM 27 N LIG 1 -3.060 0.318 -0.478 0.00 0.00 -0.172 NA ATOM 28 S LIG 1 -3.851 1.805 -0.412 0.00 0.00 +0.061 S ATOM 29 O LIG 1 -4.432 2.095 -1.705 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -2.946 2.745 0.220 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -5.185 1.480 0.722 0.00 0.00 +0.109 A ATOM 32 C LIG 1 -6.123 0.465 0.468 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -7.138 0.253 1.418 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -7.214 1.026 2.580 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.277 2.028 2.814 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -6.095 -0.402 -0.769 0.00 0.00 +0.041 C ATOM 37 C LIG 1 -4.907 -1.379 -0.800 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -5.262 -2.584 -1.682 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -5.262 2.257 1.888 0.00 0.00 +0.029 A ATOM 40 C LIG 1 -3.621 -0.739 -1.341 0.00 0.00 +0.113 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8