REMARK Name = BDB000418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.138 0.192 1.424 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.279 -1.256 1.235 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -1.234 -1.499 0.248 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.197 -1.553 1.569 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.268 0.664 1.001 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 1.521 0.092 1.728 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 1.634 0.364 3.262 0.00 0.00 -0.014 C ATOM 8 C LIG 1 0.838 -0.566 4.180 0.00 0.00 +0.007 C ATOM 9 C LIG 1 1.335 1.825 3.616 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 1.806 -1.378 1.327 0.00 0.00 +0.039 C BRANCH 10 15 ATOM 11 C LIG 1 5.608 -1.648 0.977 0.00 0.00 +0.162 A ATOM 12 C LIG 1 5.918 -2.568 1.998 0.00 0.00 +0.162 A ATOM 13 C LIG 1 4.887 -3.110 2.772 0.00 0.00 +0.049 A ATOM 14 C LIG 1 3.560 -2.733 2.550 0.00 0.00 +0.007 A ATOM 15 C LIG 1 3.242 -1.806 1.554 0.00 0.00 -0.043 A ATOM 16 C LIG 1 4.275 -1.275 0.767 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 O LIG 1 7.248 -2.878 2.150 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 7.601 -3.745 3.218 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 6.676 -1.156 0.269 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 6.439 -0.414 -0.926 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 6.338 1.077 -0.622 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 6.140 1.889 -1.896 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 6.982 4.010 -1.220 0.00 0.00 +0.193 C ATOM 24 O LIG 1 5.843 3.256 -1.612 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -2.288 0.975 0.705 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -2.329 2.324 1.174 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -1.543 2.798 0.853 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.207 0.979 -0.835 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -3.477 1.559 -1.507 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -4.697 0.704 -1.147 0.00 0.00 +0.217 C ATOM 31 N LIG 1 -4.636 -0.613 -1.547 0.00 0.00 -0.313 N ATOM 32 H LIG 1 -3.893 -0.900 -2.170 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -5.666 1.175 -0.560 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 -5.725 -1.555 -1.316 0.00 0.00 +0.126 C BRANCH 34 35 ATOM 35 C LIG 1 -6.971 -1.256 -2.176 0.00 0.00 +0.090 C ATOM 36 N LIG 1 -7.819 -0.254 -1.583 0.00 0.00 -0.311 N ATOM 37 H LIG 1 -7.466 0.660 -1.295 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -8.839 -0.809 -0.837 0.00 0.00 +0.213 C ATOM 39 O LIG 1 -9.565 -0.211 -0.063 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 -8.861 -2.294 -1.098 0.00 0.00 +0.097 C ATOM 41 C LIG 1 -7.915 -2.450 -2.285 0.00 0.00 +0.033 C ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 -3.344 1.700 -3.052 0.00 0.00 -0.005 C ATOM 43 C LIG 1 -2.150 2.571 -3.461 0.00 0.00 +0.008 C ATOM 44 C LIG 1 -4.617 2.301 -3.665 0.00 0.00 +0.008 C ENDBRANCH 29 42 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 20