REMARK Name = BDB042967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.073 1.727 -2.061 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.794 1.201 -1.839 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.888 1.894 -1.111 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.278 3.100 -0.682 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -2.476 3.667 -0.914 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.394 2.964 -1.616 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.388 -0.044 -2.399 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.922 -0.950 -1.315 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.581 -1.102 -1.525 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.443 -0.187 -0.629 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.433 -1.303 -0.514 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.307 -2.247 -0.781 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.751 -0.948 -3.027 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.261 0.159 -3.343 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 2.953 -1.397 0.878 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 3.997 -2.555 1.048 0.00 0.00 +0.000 C ATOM 17 C LIG 1 3.454 -3.936 0.669 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.530 -2.645 2.483 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 3.570 -0.024 1.308 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 4.801 0.409 0.490 0.00 0.00 +0.085 C BRANCH 20 21 ATOM 21 N LIG 1 5.065 1.854 0.554 0.00 0.00 -0.305 NA ATOM 22 C LIG 1 6.069 2.261 -0.416 0.00 0.00 +0.104 C BRANCH 21 23 ATOM 23 C LIG 1 5.241 2.431 1.885 0.00 0.00 +0.086 C BRANCH 23 24 ATOM 24 C LIG 1 6.242 1.811 2.866 0.00 0.00 +0.043 C BRANCH 24 25 ATOM 25 C LIG 1 7.693 1.852 2.412 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 O LIG 1 8.557 1.682 3.530 0.00 0.00 -0.395 OA ATOM 27 H LIG 1 8.346 0.826 3.945 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -4.060 1.144 -2.829 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.666 -0.793 -1.415 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -4.364 -0.179 -2.638 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -4.470 -0.925 -3.820 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -4.797 -2.280 -3.779 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.050 -2.882 -2.556 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -5.349 -4.184 -2.511 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -4.993 -2.153 -1.374 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -5.596 0.723 0.311 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -4.570 -0.118 -0.112 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -3.581 -0.405 0.558 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -5.555 1.277 1.680 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -4.412 2.279 1.869 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -5.541 0.188 2.763 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -7.963 0.121 -0.098 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -6.794 1.020 -0.475 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 15