REMARK Name = BDB047981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.252 0.329 0.058 0.00 0.00 -0.297 N ATOM 2 H LIG 1 -0.699 1.055 0.613 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -4.479 0.272 -0.817 0.00 0.00 +0.162 A ATOM 4 C LIG 1 -5.162 -0.936 -0.614 0.00 0.00 +0.164 A ATOM 5 C LIG 1 -4.453 -2.065 -0.191 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -3.086 -2.026 0.053 0.00 0.00 +0.080 A ATOM 7 C LIG 1 -2.398 -0.820 -0.121 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -1.017 -0.864 0.163 0.00 0.00 +0.134 A ATOM 9 N LIG 1 -0.401 -1.998 0.539 0.00 0.00 -0.220 NA ATOM 10 C LIG 1 -1.166 -3.086 0.663 0.00 0.00 +0.223 A ATOM 11 N LIG 1 -2.483 -3.151 0.446 0.00 0.00 -0.235 NA ATOM 12 C LIG 1 -3.106 0.326 -0.568 0.00 0.00 +0.062 A BRANCH 3 14 ATOM 13 C LIG 1 -4.554 2.505 -1.668 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -5.235 1.335 -1.237 0.00 0.00 -0.491 OA ENDBRANCH 3 14 BRANCH 4 15 ATOM 15 O LIG 1 -6.509 -0.917 -0.875 0.00 0.00 -0.488 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.271 -2.076 -0.549 0.00 0.00 +0.230 C BRANCH 16 17 ATOM 17 C LIG 1 -8.748 -1.801 -0.829 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 -9.278 -0.626 0.004 0.00 0.00 +0.088 C BRANCH 18 19 ATOM 19 N LIG 1 -10.714 -0.406 -0.220 0.00 0.00 -0.298 NA ATOM 20 C LIG 1 -11.094 0.972 0.160 0.00 0.00 +0.112 C ATOM 21 C LIG 1 -12.606 1.100 0.392 0.00 0.00 +0.175 C ATOM 22 O LIG 1 -13.068 0.309 1.496 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 -12.249 -0.842 1.741 0.00 0.00 +0.175 C ATOM 24 C LIG 1 -11.575 -1.391 0.472 0.00 0.00 +0.112 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 4 15 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 C LIG 1 1.147 0.459 0.060 0.00 0.00 +0.069 A ATOM 26 C LIG 1 1.760 1.666 0.343 0.00 0.00 +0.139 A ATOM 27 N LIG 1 3.090 1.890 0.293 0.00 0.00 -0.221 NA ATOM 28 C LIG 1 3.859 0.865 -0.078 0.00 0.00 +0.222 A ATOM 29 N LIG 1 3.386 -0.341 -0.422 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 2.042 -0.509 -0.353 0.00 0.00 +0.139 A BRANCH 28 31 ATOM 31 N LIG 1 5.237 0.973 -0.166 0.00 0.00 -0.250 N ATOM 32 H LIG 1 5.668 0.108 -0.450 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 5.987 2.070 0.173 0.00 0.00 +0.250 C ATOM 34 O LIG 1 5.587 3.120 0.659 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 7.453 1.918 -0.051 0.00 0.00 +0.038 A ATOM 36 C LIG 1 7.966 1.180 -1.123 0.00 0.00 +0.028 A ATOM 37 C LIG 1 9.351 1.063 -1.297 0.00 0.00 +0.022 A ATOM 38 BR LIG 1 9.939 0.051 -2.795 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 10.245 1.686 -0.409 0.00 0.00 -0.029 A ATOM 40 C LIG 1 9.710 2.443 0.650 0.00 0.00 +0.006 A ATOM 41 C LIG 1 8.330 2.562 0.825 0.00 0.00 +0.013 A BRANCH 39 42 ATOM 42 C LIG 1 11.753 1.580 -0.529 0.00 0.00 +0.071 C BRANCH 42 43 ATOM 43 C LIG 1 12.336 0.276 -0.029 0.00 0.00 -0.043 A ATOM 44 C LIG 1 12.150 -0.139 1.299 0.00 0.00 +0.004 A ATOM 45 C LIG 1 12.706 -1.336 1.755 0.00 0.00 +0.000 A ATOM 46 C LIG 1 13.460 -2.128 0.894 0.00 0.00 +0.000 A ATOM 47 C LIG 1 13.663 -1.724 -0.424 0.00 0.00 +0.000 A ATOM 48 C LIG 1 13.108 -0.527 -0.881 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 1 25 TORSDOF 12