REMARK Name = BDB044478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.891 -0.268 0.819 0.00 0.00 -0.304 N ATOM 2 H LIG 1 -1.694 -0.884 0.968 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.119 1.076 0.674 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.203 1.897 0.615 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.599 1.527 0.709 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.511 0.685 -0.084 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.030 1.152 -0.831 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.954 -0.564 0.285 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.416 -1.219 1.177 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.089 -1.164 -0.566 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.298 -0.346 -0.487 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.100 -0.715 0.004 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.478 0.864 -1.071 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.620 1.458 -1.705 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.732 1.292 -0.811 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.200 2.573 -1.312 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -7.340 3.734 -0.795 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.618 2.722 -0.739 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.278 2.558 -2.842 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.596 -1.477 -1.987 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.503 -2.450 -2.706 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.305 -3.832 -2.568 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.158 -4.735 -3.206 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.214 -4.266 -3.985 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.416 -2.894 -4.132 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.564 -1.988 -3.496 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -3.124 1.743 2.134 0.00 0.00 +0.082 C BRANCH 27 28 ATOM 28 C LIG 1 -2.294 2.759 2.925 0.00 0.00 +0.222 C ATOM 29 N LIG 1 -1.282 2.041 3.744 0.00 0.00 -0.264 NA ATOM 30 C LIG 1 -1.573 2.391 4.944 0.00 0.00 +0.126 C ATOM 31 C LIG 1 -2.729 3.295 4.990 0.00 0.00 +0.126 C ATOM 32 N LIG 1 -3.204 3.527 3.821 0.00 0.00 -0.264 NA ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 0.440 -0.848 0.939 0.00 0.00 +0.146 C BRANCH 33 34 ATOM 34 C LIG 1 0.440 -2.168 0.146 0.00 0.00 +0.231 C ATOM 35 O LIG 1 -0.614 -2.757 -0.131 0.00 0.00 -0.289 OA BRANCH 34 36 ATOM 36 C LIG 1 1.805 -2.763 -0.186 0.00 0.00 +0.381 C ATOM 37 F LIG 1 1.682 -3.916 -0.924 0.00 0.00 -0.187 F ATOM 38 F LIG 1 2.428 -3.179 0.968 0.00 0.00 -0.187 F BRANCH 36 41 ATOM 39 N LIG 1 4.048 -1.888 -0.663 0.00 0.00 -0.298 N ATOM 40 H LIG 1 4.375 -2.642 -0.055 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 2.702 -1.770 -0.944 0.00 0.00 +0.291 C ATOM 42 O LIG 1 2.274 -0.944 -1.747 0.00 0.00 -0.269 OA BRANCH 39 43 ATOM 43 C LIG 1 5.072 -1.006 -1.228 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 6.387 -1.815 -1.232 0.00 0.00 +0.234 C ATOM 45 N LIG 1 7.343 -1.388 -2.124 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.243 -0.480 -2.559 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.561 -2.768 -0.471 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.697 -1.899 -2.057 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 9.518 -1.115 -1.060 0.00 0.00 +0.058 A ATOM 50 N LIG 1 9.926 0.126 -1.440 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 10.618 0.852 -0.535 0.00 0.00 +0.111 A ATOM 52 C LIG 1 10.923 0.406 0.741 0.00 0.00 +0.020 A ATOM 53 C LIG 1 10.494 -0.860 1.116 0.00 0.00 +0.003 A ATOM 54 C LIG 1 9.772 -1.630 0.210 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 5.149 0.319 -0.422 0.00 0.00 +0.015 C ATOM 56 C LIG 1 5.743 0.111 0.979 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 5.712 2.812 -0.580 0.00 0.00 +0.004 C ATOM 58 C LIG 1 5.897 1.427 -1.192 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 36 41 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 59 ATOM 59 C LIG 1 0.770 -1.089 2.422 0.00 0.00 +0.033 C BRANCH 59 60 ATOM 60 C LIG 1 2.206 -0.681 2.814 0.00 0.00 -0.015 C ATOM 61 C LIG 1 2.376 0.840 2.866 0.00 0.00 +0.007 C ATOM 62 C LIG 1 2.564 -1.287 4.176 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 33 59 ENDBRANCH 1 33 TORSDOF 22