REMARK Name = BDB010516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.518 -1.402 -0.943 0.00 0.00 +0.160 A ATOM 2 N LIG 1 0.510 -0.835 -0.169 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.659 -1.528 -0.431 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.300 -2.404 -1.444 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.135 -3.273 -2.032 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.364 -3.220 -1.507 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.803 -2.422 -0.518 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.969 -1.534 0.055 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.014 -2.291 -1.775 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 5.005 -0.716 0.280 0.00 0.00 -0.038 A ATOM 11 C LIG 1 5.535 -0.147 -0.820 0.00 0.00 +0.074 A ATOM 12 C LIG 1 4.721 0.029 -2.051 0.00 0.00 +0.249 A ATOM 13 O LIG 1 5.197 0.542 -3.056 0.00 0.00 -0.268 OA ATOM 14 N LIG 1 3.425 -0.402 -1.977 0.00 0.00 -0.320 N ATOM 15 H LIG 1 2.875 -0.332 -2.825 0.00 0.00 +0.169 HD ATOM 16 C LIG 1 2.869 -0.973 -0.862 0.00 0.00 +0.085 A ATOM 17 C LIG 1 3.618 -1.169 0.235 0.00 0.00 +0.033 A BRANCH 10 19 ATOM 18 C LIG 1 7.282 -1.004 1.442 0.00 0.00 +0.012 C ATOM 19 C LIG 1 5.755 -0.955 1.583 0.00 0.00 +0.013 C ATOM 20 C LIG 1 5.369 0.100 2.626 0.00 0.00 +0.012 C ENDBRANCH 10 19 ENDBRANCH 1 16 BRANCH 6 21 ATOM 21 C LIG 1 -3.344 -4.157 -2.100 0.00 0.00 +0.220 A ATOM 22 N LIG 1 -2.950 -4.984 -3.082 0.00 0.00 -0.269 N ATOM 23 H LIG 1 -2.030 -5.055 -3.486 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 -4.019 -5.711 -3.431 0.00 0.00 +0.440 A ATOM 25 O LIG 1 -4.049 -6.574 -4.293 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 -5.082 -5.322 -2.654 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 -4.592 -4.292 -1.786 0.00 0.00 -0.051 NA ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 N LIG 1 -2.416 -0.726 1.085 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -1.895 0.128 1.202 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.845 -0.547 1.387 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -4.500 -1.825 1.902 0.00 0.00 +0.028 C BRANCH 30 32 ATOM 32 C LIG 1 -4.606 0.162 0.261 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -5.245 -0.597 -0.940 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -6.360 0.468 -0.924 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -6.045 0.669 0.572 0.00 0.00 +0.005 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 0.646 0.287 0.746 0.00 0.00 +0.127 C BRANCH 36 37 ATOM 37 C LIG 1 0.080 1.623 0.212 0.00 0.00 +0.009 C ATOM 38 C LIG 1 0.887 2.203 -0.967 0.00 0.00 +0.005 C ATOM 39 C LIG 1 2.016 3.114 -0.497 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.485 4.331 0.284 0.00 0.00 -0.014 C ATOM 41 C LIG 1 1.427 5.578 -0.599 0.00 0.00 +0.007 C ATOM 42 C LIG 1 0.107 4.069 0.919 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -0.020 2.624 1.384 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8