REMARK Name = BDB052690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.030 -1.147 0.527 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.113 -1.413 -0.756 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.465 -0.902 0.355 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.789 0.016 0.646 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.691 -2.364 -1.406 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.442 -0.708 -1.075 0.00 0.00 +0.162 C BRANCH 6 8 ATOM 7 C LIG 1 4.048 1.617 -1.631 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.156 0.730 -1.108 0.00 0.00 -0.270 N ATOM 9 H LIG 1 2.192 1.032 -1.230 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 5.212 1.373 -1.907 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 3.430 2.807 -1.813 0.00 0.00 -0.450 OA BRANCH 11 12 ATOM 12 C LIG 1 4.244 3.856 -2.359 0.00 0.00 +0.236 C BRANCH 12 14 ATOM 13 C LIG 1 5.995 5.595 -1.881 0.00 0.00 +0.010 C ATOM 14 C LIG 1 5.075 4.543 -1.267 0.00 0.00 +0.021 C ATOM 15 C LIG 1 4.177 5.174 -0.200 0.00 0.00 +0.010 C ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 4.517 -1.061 -0.034 0.00 0.00 +0.033 C BRANCH 16 17 ATOM 17 C LIG 1 4.918 -2.537 -0.100 0.00 0.00 +0.026 C BRANCH 17 18 ATOM 18 C LIG 1 6.083 -2.840 0.843 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 N LIG 1 6.411 -4.262 0.789 0.00 0.00 -0.253 NA ATOM 20 C LIG 1 7.175 -4.704 -0.133 0.00 0.00 +0.188 C BRANCH 20 21 ATOM 21 N LIG 1 7.783 -4.062 -1.154 0.00 0.00 -0.370 N ATOM 22 H LIG 1 7.814 -3.054 -1.070 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 8.700 -4.443 -1.355 0.00 0.00 +0.159 HD ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 N LIG 1 7.457 -6.024 -0.194 0.00 0.00 -0.370 N ATOM 25 H LIG 1 7.303 -6.400 -1.121 0.00 0.00 +0.159 HD ATOM 26 H LIG 1 6.890 -6.521 0.486 0.00 0.00 +0.159 HD ENDBRANCH 20 24 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -0.685 -0.054 -0.307 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -2.025 -0.272 -0.536 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.512 -0.862 0.133 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -0.084 0.929 -0.748 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.848 0.731 -1.205 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 -3.318 1.812 -0.202 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -3.915 2.911 -0.800 0.00 0.00 -0.309 N ATOM 34 H LIG 1 -3.725 3.038 -1.785 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -3.175 1.701 1.014 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.354 4.114 -0.071 0.00 0.00 +0.026 C ATOM 37 C LIG 1 -3.149 4.841 0.546 0.00 0.00 +0.031 C ATOM 38 C LIG 1 -5.032 5.055 -1.085 0.00 0.00 +0.031 C ATOM 39 C LIG 1 -5.384 3.773 1.019 0.00 0.00 +0.031 C ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -4.024 0.089 -1.962 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -4.982 -0.714 -1.108 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -4.789 -2.091 -0.928 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -5.674 -2.834 -0.146 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.758 -2.210 0.469 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.959 -0.843 0.297 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.078 -0.098 -0.489 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 47 ATOM 47 C LIG 1 -0.347 -1.079 2.012 0.00 0.00 +0.069 C BRANCH 47 48 ATOM 48 C LIG 1 -1.640 -1.760 2.341 0.00 0.00 -0.020 A ATOM 49 C LIG 1 -1.914 -3.165 2.288 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -3.249 -3.345 2.651 0.00 0.00 +0.047 A ATOM 51 C LIG 1 -3.860 -4.603 2.692 0.00 0.00 +0.026 A ATOM 52 C LIG 1 -3.083 -5.713 2.350 0.00 0.00 +0.002 A ATOM 53 C LIG 1 -1.747 -5.567 1.984 0.00 0.00 +0.001 A ATOM 54 N LIG 1 -3.767 -2.101 2.922 0.00 0.00 -0.360 N ATOM 55 H LIG 1 -4.725 -1.921 3.188 0.00 0.00 +0.165 HD ATOM 56 C LIG 1 -1.150 -4.302 1.952 0.00 0.00 +0.010 A ATOM 57 C LIG 1 -2.804 -1.143 2.754 0.00 0.00 +0.087 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20