REMARK Name = BDB044200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.243 0.836 -0.473 0.00 0.00 -0.303 N ATOM 2 H LIG 1 1.204 0.336 -1.356 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 2.257 0.479 0.394 0.00 0.00 +0.234 C ATOM 4 O LIG 1 2.218 0.712 1.601 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.045 1.282 0.044 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.651 2.340 -0.867 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 7 N LIG 1 -2.082 0.221 0.917 0.00 0.00 -0.308 N ATOM 8 H LIG 1 -2.216 1.104 1.394 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -0.977 0.055 0.111 0.00 0.00 +0.233 C ATOM 10 O LIG 1 -0.770 -0.962 -0.551 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.117 -0.818 1.069 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 -3.810 -0.601 2.436 0.00 0.00 +0.028 C BRANCH 12 13 ATOM 13 C LIG 1 -4.681 -1.715 3.053 0.00 0.00 -0.015 C ATOM 14 C LIG 1 -4.100 -3.118 2.890 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -6.145 -1.663 2.620 0.00 0.00 +0.007 C ENDBRANCH 12 13 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.027 -0.847 -0.193 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 O LIG 1 -4.759 -2.068 -0.247 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -5.000 -2.226 -1.176 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 -4.987 0.350 -0.290 0.00 0.00 +0.033 C BRANCH 19 20 ATOM 20 C LIG 1 -5.735 0.389 -1.631 0.00 0.00 +0.005 C BRANCH 20 22 ATOM 21 C LIG 1 -7.679 1.815 -0.796 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.562 1.673 -1.831 0.00 0.00 -0.017 C ATOM 23 C LIG 1 -7.157 1.693 -3.240 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 24 ATOM 24 C LIG 1 3.418 -0.287 -0.267 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 N LIG 1 4.623 -0.009 0.504 0.00 0.00 -0.269 N ATOM 26 H LIG 1 4.608 -0.224 1.493 0.00 0.00 +0.153 HD ATOM 27 C LIG 1 5.410 1.062 0.205 0.00 0.00 +0.401 C ATOM 28 O LIG 1 5.338 1.720 -0.820 0.00 0.00 -0.226 OA BRANCH 27 29 ATOM 29 O LIG 1 6.255 1.276 1.238 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 7.206 2.370 1.201 0.00 0.00 +0.107 C ATOM 31 C LIG 1 6.495 3.726 1.144 0.00 0.00 +0.055 C ATOM 32 C LIG 1 8.208 2.199 0.053 0.00 0.00 +0.055 C ATOM 33 C LIG 1 7.966 2.271 2.533 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 3.069 -1.783 -0.274 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 3.888 -2.569 -1.272 0.00 0.00 -0.045 A ATOM 36 C LIG 1 5.208 -2.939 -0.982 0.00 0.00 +0.004 A ATOM 37 C LIG 1 5.965 -3.651 -1.913 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.411 -4.000 -3.143 0.00 0.00 +0.000 A ATOM 39 C LIG 1 4.099 -3.639 -3.442 0.00 0.00 +0.000 A ATOM 40 C LIG 1 3.341 -2.925 -2.513 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 3 24 TORSDOF 16