REMARK Name = BDB042836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.653 -0.946 1.718 0.00 0.00 +0.280 A ATOM 2 C LIG 1 1.261 -0.863 1.583 0.00 0.00 +0.187 A ATOM 3 N LIG 1 0.558 -1.902 1.075 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 1.285 -2.975 0.725 0.00 0.00 +0.247 A ATOM 5 N LIG 1 2.618 -3.112 0.870 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 3.316 -2.080 1.394 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.556 0.294 1.994 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.257 0.838 0.879 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -1.698 0.789 1.363 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.731 1.716 0.674 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -3.674 0.587 0.692 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -2.562 -0.373 0.788 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -1.586 0.841 2.881 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.344 -0.011 3.126 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -4.554 0.495 -0.487 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -4.039 -0.131 -1.833 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -5.157 -0.232 -2.887 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -2.885 0.655 -2.472 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -5.870 -0.163 0.025 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -5.762 -1.652 0.383 0.00 0.00 +0.016 C BRANCH 20 21 ATOM 21 C LIG 1 -7.116 -2.286 0.714 0.00 0.00 +0.078 C BRANCH 21 22 ATOM 22 N LIG 1 -7.745 -1.671 1.876 0.00 0.00 -0.330 NA ATOM 23 H LIG 1 -7.108 -1.706 2.671 0.00 0.00 +0.118 HD ATOM 24 H LIG 1 -8.570 -2.207 2.141 0.00 0.00 +0.118 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 25 ATOM 25 O LIG 1 3.441 0.039 2.266 0.00 0.00 -0.434 OA BRANCH 25 27 ATOM 26 C LIG 1 3.420 1.639 0.375 0.00 0.00 +0.082 A ATOM 27 C LIG 1 3.372 1.308 1.737 0.00 0.00 +0.143 A ATOM 28 C LIG 1 3.321 2.337 2.688 0.00 0.00 +0.050 A ATOM 29 C LIG 1 3.257 3.671 2.283 0.00 0.00 +0.042 A ATOM 30 C LIG 1 3.255 3.976 0.926 0.00 0.00 +0.124 A ATOM 31 F LIG 1 3.184 5.256 0.540 0.00 0.00 -0.205 F ATOM 32 C LIG 1 3.333 2.976 -0.033 0.00 0.00 +0.055 A BRANCH 26 34 ATOM 33 N LIG 1 4.720 0.019 -0.983 0.00 0.00 -0.295 N ATOM 34 C LIG 1 3.494 0.631 -0.695 0.00 0.00 +0.250 C ATOM 35 O LIG 1 2.445 0.400 -1.294 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 4.702 -1.015 -2.039 0.00 0.00 +0.070 C ATOM 37 C LIG 1 4.908 -0.389 -3.422 0.00 0.00 +0.028 C ATOM 38 C LIG 1 5.688 -2.162 -1.811 0.00 0.00 +0.028 C ENDBRANCH 33 36 BRANCH 33 40 ATOM 39 C LIG 1 6.568 -0.131 0.708 0.00 0.00 +0.024 C ATOM 40 C LIG 1 6.012 0.556 -0.529 0.00 0.00 +0.105 C ENDBRANCH 33 40 ENDBRANCH 26 34 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 12