REMARK Name = BDB010124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.472 -0.997 0.910 0.00 0.00 +0.149 A ATOM 2 C LIG 1 1.115 -0.924 0.613 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.192 -1.567 1.421 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.073 -1.454 0.937 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -0.967 -0.744 -0.162 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.503 -2.244 2.538 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.826 -2.216 2.785 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.330 -0.288 -0.326 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.798 -1.646 2.044 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -1.970 -0.413 -1.029 0.00 0.00 -0.298 N ATOM 11 C LIG 1 -3.333 -0.308 -0.421 0.00 0.00 +0.080 C ATOM 12 C LIG 1 -4.023 -1.685 -0.369 0.00 0.00 +0.023 C ATOM 13 C LIG 1 -4.003 -2.410 -1.711 0.00 0.00 +0.003 C ATOM 14 C LIG 1 -2.583 -2.487 -2.257 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -1.942 -1.104 -2.335 0.00 0.00 +0.108 C BRANCH 11 16 ATOM 16 C LIG 1 -4.156 0.760 -1.184 0.00 0.00 +0.057 C BRANCH 16 17 ATOM 17 C LIG 1 -5.420 1.187 -0.474 0.00 0.00 -0.046 A ATOM 18 C LIG 1 -5.353 1.978 0.681 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.519 2.369 1.340 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.763 1.974 0.851 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.841 1.189 -0.298 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.676 0.797 -0.959 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 23 ATOM 23 N LIG 1 3.462 -0.464 0.091 0.00 0.00 -0.324 N ATOM 24 H LIG 1 3.259 -0.607 -0.891 0.00 0.00 +0.148 HD BRANCH 23 26 ATOM 25 C LIG 1 5.718 0.344 -0.199 0.00 0.00 +0.028 C ATOM 26 C LIG 1 4.863 -0.759 0.429 0.00 0.00 +0.072 C BRANCH 26 27 ATOM 27 C LIG 1 5.258 -2.163 -0.048 0.00 0.00 +0.009 C ATOM 28 C LIG 1 5.297 -2.504 -1.566 0.00 0.00 +0.005 C ATOM 29 C LIG 1 6.430 -3.498 -1.235 0.00 0.00 +0.001 C ATOM 30 C LIG 1 6.745 -2.622 -0.003 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 7 31 ATOM 31 C LIG 1 2.240 -2.947 4.033 0.00 0.00 +0.375 C ATOM 32 O LIG 1 3.382 -3.078 4.442 0.00 0.00 -0.242 OA BRANCH 31 33 ATOM 33 O LIG 1 1.156 -3.470 4.673 0.00 0.00 -0.475 OA ATOM 34 H LIG 1 0.333 -3.252 4.176 0.00 0.00 +0.296 HD ENDBRANCH 31 33 ENDBRANCH 7 31 BRANCH 8 35 ATOM 35 C LIG 1 0.736 0.793 -1.210 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 0.744 2.127 -0.498 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -0.451 2.835 -0.307 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -0.456 4.061 0.363 0.00 0.00 +0.013 A ATOM 39 C LIG 1 0.736 4.610 0.853 0.00 0.00 +0.055 A ATOM 40 C LIG 1 1.930 3.897 0.673 0.00 0.00 +0.013 A ATOM 41 C LIG 1 1.934 2.672 0.002 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 0.727 5.921 1.599 0.00 0.00 +0.417 C ATOM 43 F LIG 1 0.499 5.761 2.931 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.234 6.779 1.155 0.00 0.00 -0.166 F ATOM 45 F LIG 1 1.903 6.603 1.499 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 11