REMARK Name = BDB005057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.444 -0.886 -1.953 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.075 -0.987 -1.699 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.873 -0.536 -2.640 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.424 0.009 -3.849 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.941 0.106 -4.113 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.868 -0.341 -3.171 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.298 -1.807 0.222 0.00 0.00 +0.252 C ATOM 8 N LIG 1 2.447 -1.303 -1.057 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.404 -1.195 -1.377 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 1.237 -1.995 0.806 0.00 0.00 -0.270 OA BRANCH 7 12 ATOM 11 C LIG 1 4.819 -1.590 0.630 0.00 0.00 +0.133 A ATOM 12 C LIG 1 3.570 -2.157 0.933 0.00 0.00 +0.079 A ATOM 13 C LIG 1 3.487 -3.088 1.983 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.629 -3.470 2.690 0.00 0.00 +0.001 A ATOM 15 C LIG 1 5.868 -2.927 2.357 0.00 0.00 +0.004 A ATOM 16 C LIG 1 5.966 -1.992 1.326 0.00 0.00 +0.046 A BRANCH 11 17 ATOM 17 O LIG 1 4.933 -0.674 -0.388 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 5.374 0.606 0.096 0.00 0.00 +0.257 C BRANCH 18 19 ATOM 19 C LIG 1 4.976 1.671 -0.926 0.00 0.00 +0.200 C BRANCH 19 21 ATOM 20 C LIG 1 4.679 3.631 0.384 0.00 0.00 +0.194 C ATOM 21 O LIG 1 5.477 2.962 -0.584 0.00 0.00 -0.380 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 C LIG 1 -2.355 -0.670 -2.359 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 -2.669 -0.019 -1.095 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.293 0.923 -1.061 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -4.031 -0.002 -0.737 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -4.414 0.572 0.493 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -5.792 0.584 0.783 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -6.197 1.174 1.999 0.00 0.00 +0.063 A ATOM 29 C LIG 1 -5.259 1.721 2.897 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -3.904 1.686 2.610 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -6.676 0.043 -0.087 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -6.197 -0.504 -1.210 0.00 0.00 +0.223 A ATOM 33 C LIG 1 -3.485 1.112 1.418 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -4.919 -0.553 -1.577 0.00 0.00 -0.220 NA BRANCH 28 35 ATOM 35 C LIG 1 -7.628 1.271 2.427 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -7.955 1.880 3.440 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -8.579 0.665 1.661 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -9.550 0.760 1.920 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -8.329 0.208 0.789 0.00 0.00 +0.145 HD ENDBRANCH 28 35 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 10