REMARK Name = BDB048688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.316 0.566 -0.868 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.879 1.855 -0.906 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -0.474 2.073 -0.967 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -0.601 3.428 -0.967 0.00 0.00 +0.157 A ATOM 5 C LIG 1 0.670 3.969 -0.924 0.00 0.00 +0.111 A ATOM 6 C LIG 1 0.816 5.362 -0.917 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -0.347 6.148 -0.950 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.617 5.558 -0.992 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.776 4.166 -1.004 0.00 0.00 +0.048 A ATOM 10 N LIG 1 1.598 2.962 -0.896 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 0.393 -0.498 -1.280 0.00 0.00 +0.144 C BRANCH 11 14 ATOM 12 C LIG 1 -3.063 -0.997 0.271 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -2.046 -0.756 -0.655 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -0.699 -0.771 -0.265 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -0.390 -1.079 1.067 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -1.403 -1.340 1.992 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -2.742 -1.301 1.594 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 -4.334 -0.982 -0.235 0.00 0.00 -0.478 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.351 -0.445 0.622 0.00 0.00 +0.281 C BRANCH 19 21 ATOM 20 C LIG 1 -6.869 -0.213 -1.442 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -6.258 0.470 -0.218 0.00 0.00 +0.053 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 -6.177 -1.575 1.246 0.00 0.00 +0.346 C ATOM 23 O LIG 1 -7.049 -1.409 2.085 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 -5.862 -2.799 0.760 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 -5.143 -2.720 0.097 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 2.728 0.349 -1.213 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 C LIG 1 3.700 0.768 -0.105 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.486 0.037 1.220 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 O LIG 1 3.357 -1.380 1.067 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 4.471 -2.128 0.812 0.00 0.00 +0.121 A ATOM 31 C LIG 1 4.203 -3.447 0.423 0.00 0.00 +0.049 A ATOM 32 C LIG 1 5.242 -4.327 0.110 0.00 0.00 +0.049 A ATOM 33 C LIG 1 6.555 -3.881 0.198 0.00 0.00 +0.117 A ATOM 34 C LIG 1 6.837 -2.579 0.598 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.795 -1.699 0.908 0.00 0.00 +0.049 A BRANCH 33 36 ATOM 36 O LIG 1 7.604 -4.699 -0.097 0.00 0.00 -0.507 OA ATOM 37 H LIG 1 7.258 -5.560 -0.385 0.00 0.00 +0.292 HD ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 14