REMARK Name = BDB054262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.612 0.557 0.124 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.735 0.214 -0.539 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.826 -0.178 0.390 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.555 0.865 -0.836 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.430 1.643 -1.781 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.975 0.471 -1.279 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.928 -0.751 -1.213 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.082 -1.459 0.155 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.135 -2.661 0.293 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.199 -3.284 1.691 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.536 -3.063 2.398 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.695 -3.031 1.411 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.538 -1.930 0.357 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.613 1.824 -0.826 0.00 0.00 +0.147 C BRANCH 14 19 ATOM 15 C LIG 1 -7.717 1.899 -2.956 0.00 0.00 +0.132 C ATOM 16 N LIG 1 -6.474 2.512 -2.554 0.00 0.00 -0.304 N ATOM 17 C LIG 1 -5.234 1.949 -2.816 0.00 0.00 +0.221 C ATOM 18 O LIG 1 -5.007 1.026 -3.583 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -4.193 2.666 -1.977 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -4.964 3.904 -1.491 0.00 0.00 +0.034 C ATOM 21 C LIG 1 -6.413 3.457 -1.471 0.00 0.00 +0.108 C ENDBRANCH 14 19 BRANCH 14 22 ATOM 22 O LIG 1 -4.568 1.652 0.224 0.00 0.00 -0.389 OA ATOM 23 H LIG 1 -4.090 1.358 1.024 0.00 0.00 +0.210 HD ENDBRANCH 14 22 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.846 0.755 -0.628 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.802 1.387 -1.424 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.036 0.197 -0.221 0.00 0.00 +0.234 C ATOM 27 O LIG 1 3.111 -0.493 0.795 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.238 0.493 -1.142 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 5.466 0.104 -0.463 0.00 0.00 -0.269 N ATOM 30 H LIG 1 5.550 -0.864 -0.176 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 6.101 0.965 0.379 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.884 2.164 0.443 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.987 0.269 1.125 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 7.806 0.936 2.118 0.00 0.00 +0.107 C ATOM 35 C LIG 1 8.656 -0.183 2.739 0.00 0.00 +0.055 C ATOM 36 C LIG 1 8.744 1.960 1.466 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.946 1.565 3.220 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 4.091 -0.179 -2.518 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 4.068 -1.691 -2.494 0.00 0.00 -0.045 A ATOM 40 C LIG 1 2.858 -2.386 -2.366 0.00 0.00 +0.004 A ATOM 41 C LIG 1 2.845 -3.781 -2.329 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.038 -4.494 -2.422 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.246 -3.814 -2.554 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.262 -2.419 -2.591 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.564 1.459 1.371 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -0.578 1.132 2.270 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -0.609 0.029 3.088 0.00 0.00 -0.348 N ATOM 48 H LIG 1 0.134 -0.646 3.225 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -1.846 -0.008 3.668 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -2.584 1.012 3.295 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 -1.780 1.767 2.487 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16