REMARK Name = BDB000080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.626 -0.178 -0.728 0.00 0.00 -0.313 N ATOM 2 H LIG 1 -0.312 0.722 -0.353 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.901 0.565 -0.207 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.963 -0.483 -0.383 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.404 -1.813 -0.262 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.741 -2.133 0.018 0.00 0.00 +0.041 A ATOM 7 N LIG 1 -4.186 -3.483 0.164 0.00 0.00 -0.274 N ATOM 8 C LIG 1 -5.539 -3.814 0.224 0.00 0.00 +0.220 C ATOM 9 C LIG 1 -6.512 -2.698 -0.074 0.00 0.00 +0.101 C ATOM 10 C LIG 1 -6.076 -1.404 0.574 0.00 0.00 +0.046 C ATOM 11 O LIG 1 -5.954 -4.958 0.415 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -3.210 -4.559 0.262 0.00 0.00 +0.138 C ATOM 13 C LIG 1 -4.660 -1.092 0.187 0.00 0.00 -0.025 A ATOM 14 C LIG 1 -4.237 0.240 0.085 0.00 0.00 +0.015 A BRANCH 3 20 ATOM 15 C LIG 1 -0.490 4.615 1.489 0.00 0.00 +0.065 C ATOM 16 C LIG 1 -1.378 3.947 0.481 0.00 0.00 +0.039 A ATOM 17 N LIG 1 -1.790 4.686 -0.575 0.00 0.00 -0.260 NA ATOM 18 C LIG 1 -2.566 4.074 -1.494 0.00 0.00 +0.111 A ATOM 19 C LIG 1 -2.955 2.748 -1.416 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.529 1.986 -0.325 0.00 0.00 -0.013 A ATOM 21 C LIG 1 -1.734 2.611 0.645 0.00 0.00 +0.031 A ENDBRANCH 3 20 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.406 -0.899 -1.339 0.00 0.00 +0.044 A ATOM 23 C LIG 1 1.734 -0.596 -1.061 0.00 0.00 +0.071 A ATOM 24 C LIG 1 2.300 0.444 -0.208 0.00 0.00 +0.257 C ATOM 25 N LIG 1 3.664 0.274 -0.186 0.00 0.00 -0.219 N ATOM 26 C LIG 1 4.020 -0.660 -1.128 0.00 0.00 +0.255 C ATOM 27 O LIG 1 5.119 -0.945 -1.562 0.00 0.00 -0.270 OA ATOM 28 O LIG 1 1.622 1.297 0.333 0.00 0.00 -0.269 OA ATOM 29 C LIG 1 2.793 -1.278 -1.621 0.00 0.00 +0.051 A ATOM 30 C LIG 1 2.606 -2.320 -2.505 0.00 0.00 +0.014 A ATOM 31 C LIG 1 1.287 -2.664 -2.807 0.00 0.00 +0.003 A ATOM 32 C LIG 1 0.204 -1.963 -2.229 0.00 0.00 +0.024 A BRANCH 25 33 ATOM 33 C LIG 1 4.576 1.304 0.370 0.00 0.00 +0.119 C ATOM 34 C LIG 1 4.073 1.717 1.774 0.00 0.00 +0.243 C ATOM 35 O LIG 1 3.746 2.860 2.084 0.00 0.00 -0.273 OA ATOM 36 N LIG 1 4.119 0.728 2.727 0.00 0.00 -0.255 N ATOM 37 H LIG 1 3.759 1.027 3.625 0.00 0.00 +0.158 HD ATOM 38 C LIG 1 5.217 -0.077 2.870 0.00 0.00 +0.219 C ATOM 39 O LIG 1 5.539 -0.514 3.971 0.00 0.00 -0.275 OA ATOM 40 C LIG 1 5.995 -0.398 1.615 0.00 0.00 +0.099 C ATOM 41 C LIG 1 6.006 0.780 0.644 0.00 0.00 +0.045 C ATOM 42 C LIG 1 4.641 2.515 -0.569 0.00 0.00 +0.042 C ENDBRANCH 25 33 ENDBRANCH 1 22 TORSDOF 4