REMARK Name = BDB063009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.096 -0.305 -1.425 0.00 0.00 +0.145 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.288 0.391 -1.481 0.00 0.00 +0.217 C ATOM 3 N LIG 1 1.331 -0.564 -1.242 0.00 0.00 -0.305 N ATOM 4 H LIG 1 1.587 -1.511 -0.951 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.968 1.493 -1.929 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 3.751 -0.042 -1.314 0.00 0.00 +0.086 C BRANCH 6 7 ATOM 7 C LIG 1 4.704 1.179 -1.316 0.00 0.00 +0.048 C BRANCH 7 11 ATOM 8 C LIG 1 4.845 3.462 2.368 0.00 0.00 +0.120 A ATOM 9 C LIG 1 5.813 2.496 2.100 0.00 0.00 +0.046 A ATOM 10 C LIG 1 5.768 1.768 0.905 0.00 0.00 +0.007 A ATOM 11 C LIG 1 4.752 1.987 -0.036 0.00 0.00 -0.046 A ATOM 12 C LIG 1 3.795 2.970 0.235 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.841 3.696 1.428 0.00 0.00 +0.046 A BRANCH 8 15 ATOM 14 C LIG 1 5.777 4.041 4.476 0.00 0.00 +0.277 C ATOM 15 O LIG 1 4.770 4.238 3.492 0.00 0.00 -0.495 OA ENDBRANCH 8 15 ENDBRANCH 7 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 3.987 -0.950 -0.102 0.00 0.00 +0.087 C BRANCH 16 17 ATOM 17 C LIG 1 3.796 -2.400 -0.490 0.00 0.00 +0.136 C ATOM 18 O LIG 1 2.673 -2.904 -0.372 0.00 0.00 -0.297 OA BRANCH 17 19 ATOM 19 C LIG 1 4.918 -3.167 -1.171 0.00 0.00 +0.095 C BRANCH 19 20 ATOM 20 C LIG 1 6.236 -3.328 -0.389 0.00 0.00 +0.017 C ATOM 21 C LIG 1 7.080 -4.428 -1.062 0.00 0.00 +0.027 C ATOM 22 C LIG 1 5.997 -3.713 1.078 0.00 0.00 +0.027 C BRANCH 20 23 ATOM 23 N LIG 1 7.016 -2.081 -0.443 0.00 0.00 -0.325 NA ATOM 24 H LIG 1 7.869 -2.190 0.110 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 7.335 -1.913 -1.399 0.00 0.00 +0.119 HD ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -0.809 -0.830 -0.178 0.00 0.00 +0.154 C ATOM 27 O LIG 1 -1.063 -2.028 -0.018 0.00 0.00 -0.295 OA BRANCH 26 28 ATOM 28 C LIG 1 -1.174 0.177 0.896 0.00 0.00 +0.082 C BRANCH 28 29 ATOM 29 C LIG 1 -2.662 0.584 0.898 0.00 0.00 +0.027 C BRANCH 29 30 ATOM 30 C LIG 1 -2.987 1.392 -0.388 0.00 0.00 +0.010 C BRANCH 30 31 ATOM 31 C LIG 1 -4.351 2.121 -0.363 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -4.204 3.540 -0.946 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -5.534 4.290 -0.967 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.607 3.511 -1.718 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -6.759 2.097 -1.167 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -5.426 1.353 -1.153 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -3.645 -0.594 1.147 0.00 0.00 +0.146 C BRANCH 37 38 ATOM 38 O LIG 1 -3.688 -1.461 0.016 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 -2.910 -2.059 0.061 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 -3.381 -1.387 2.451 0.00 0.00 +0.143 C BRANCH 40 41 ATOM 41 O LIG 1 -3.320 -0.518 3.582 0.00 0.00 -0.389 OA ATOM 42 H LIG 1 -4.191 -0.111 3.708 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -4.350 -2.559 2.712 0.00 0.00 +0.037 C BRANCH 43 44 ATOM 44 C LIG 1 -5.860 -2.332 2.477 0.00 0.00 -0.015 C ATOM 45 C LIG 1 -6.470 -1.253 3.369 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -6.608 -3.652 2.701 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 -0.655 -1.001 -2.677 0.00 0.00 +0.084 C BRANCH 47 48 ATOM 48 C LIG 1 -0.238 -0.421 -3.994 0.00 0.00 +0.037 A ATOM 49 N LIG 1 0.473 0.742 -4.172 0.00 0.00 -0.348 N ATOM 50 H LIG 1 0.857 1.343 -3.447 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.649 0.923 -5.515 0.00 0.00 +0.196 A ATOM 52 N LIG 1 0.091 -0.040 -6.209 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -0.465 -0.878 -5.278 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 23