REMARK Name = BDB056345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.447 -1.681 -0.068 0.00 0.00 +0.180 C ATOM 2 C LIG 1 2.042 -0.301 -0.401 0.00 0.00 +0.108 C ATOM 3 C LIG 1 3.530 -0.219 -0.034 0.00 0.00 +0.031 C ATOM 4 N LIG 1 1.325 0.835 0.209 0.00 0.00 -0.263 N ATOM 5 C LIG 1 1.339 2.071 -0.454 0.00 0.00 +0.241 C ATOM 6 O LIG 1 1.942 2.209 -1.522 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 0.743 0.630 1.486 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -0.369 -0.226 1.642 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -0.995 -0.281 2.895 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -0.503 0.453 3.978 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.624 1.251 3.826 0.00 0.00 +0.002 A ATOM 12 N LIG 1 -0.886 -0.986 0.544 0.00 0.00 -0.264 N ATOM 13 C LIG 1 1.247 1.341 2.583 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.064 -1.658 -0.362 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -0.502 -2.265 -1.348 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 3.016 -3.585 -0.458 0.00 0.00 +0.230 C ATOM 17 N LIG 1 2.017 -2.748 -0.904 0.00 0.00 -0.301 N ATOM 18 H LIG 1 1.441 -3.051 -1.688 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 3.558 -3.438 0.632 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 3.381 -4.701 -1.465 0.00 0.00 +0.137 C ATOM 21 C LIG 1 4.374 -5.697 -0.872 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 5.143 -3.504 -2.703 0.00 0.00 +0.101 C ATOM 23 N LIG 1 3.819 -4.116 -2.756 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 3.146 -3.402 -3.037 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 0.487 3.172 0.116 0.00 0.00 +0.261 C BRANCH 25 26 ATOM 26 S LIG 1 0.766 4.743 -0.660 0.00 0.00 -0.025 S ATOM 27 O LIG 1 2.172 5.080 -0.555 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -0.221 5.652 -0.097 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 0.331 4.549 -2.374 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 5 25 BRANCH 12 30 ATOM 30 C LIG 1 -2.340 -1.090 0.357 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 -3.067 0.243 0.235 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -4.144 0.614 1.107 0.00 0.00 -0.010 A ATOM 33 C LIG 1 -4.766 1.879 0.920 0.00 0.00 -0.017 A ATOM 34 C LIG 1 -5.805 2.300 1.767 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -6.261 1.490 2.802 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.685 0.245 2.997 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -4.350 2.728 -0.111 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -3.330 2.351 -0.976 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -4.649 -0.188 2.162 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -2.705 1.115 -0.816 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 -1.655 0.765 -1.629 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 -1.982 0.810 -3.021 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 30 31 ENDBRANCH 12 30 TORSDOF 8