REMARK Name = BDB044097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.500 0.893 -0.875 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.982 1.409 -1.602 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.957 -0.354 -0.512 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.350 -1.076 0.279 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.261 -0.791 -1.212 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 4.243 -1.257 -0.241 0.00 0.00 -0.302 N ATOM 7 H LIG 1 4.135 -2.196 0.133 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 5.016 -0.354 0.457 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.919 0.862 0.285 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 5.992 -0.971 1.479 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 7.066 -0.002 1.679 0.00 0.00 -0.269 N ATOM 12 H LIG 1 6.801 0.928 1.980 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 8.146 0.016 0.845 0.00 0.00 +0.401 C ATOM 14 O LIG 1 8.457 -0.886 0.085 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 8.776 1.203 0.985 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 9.917 1.540 0.156 0.00 0.00 +0.107 C ATOM 17 C LIG 1 9.523 1.600 -1.324 0.00 0.00 +0.055 C ATOM 18 C LIG 1 11.091 0.587 0.401 0.00 0.00 +0.055 C ATOM 19 C LIG 1 10.326 2.949 0.612 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 5.283 -1.253 2.810 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 4.390 -2.470 2.792 0.00 0.00 -0.045 A ATOM 22 C LIG 1 3.002 -2.337 2.930 0.00 0.00 +0.004 A ATOM 23 C LIG 1 2.178 -3.464 2.925 0.00 0.00 +0.000 A ATOM 24 C LIG 1 2.733 -4.732 2.775 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.111 -4.876 2.628 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.937 -3.752 2.643 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 2.951 -1.828 -2.306 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 2.691 -3.223 -1.833 0.00 0.00 +0.038 A ATOM 29 N LIG 1 1.779 -3.556 -0.859 0.00 0.00 -0.348 N ATOM 30 H LIG 1 1.218 -2.911 -0.309 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 1.794 -4.913 -0.725 0.00 0.00 +0.196 A ATOM 32 N LIG 1 2.663 -5.469 -1.536 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 3.226 -4.431 -2.230 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.243 1.456 -0.367 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 -0.955 0.848 -1.149 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 -0.846 1.229 -2.531 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.585 0.430 -3.024 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -2.305 1.329 -0.622 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 -3.440 0.435 -1.079 0.00 0.00 +0.216 C ATOM 40 N LIG 1 -4.679 0.950 -0.780 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -4.771 1.892 -0.406 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -3.287 -0.654 -1.620 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 -5.920 0.293 -1.186 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 -6.984 1.409 -1.261 0.00 0.00 +0.234 C ATOM 45 N LIG 1 -8.112 1.096 -1.982 0.00 0.00 -0.308 N ATOM 46 H LIG 1 -8.136 0.245 -2.526 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -6.818 2.494 -0.700 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 -9.184 2.058 -2.182 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 -10.287 2.018 -1.145 0.00 0.00 +0.058 A ATOM 50 N LIG 1 -11.040 3.143 -1.031 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 -12.063 3.131 -0.150 0.00 0.00 +0.111 A ATOM 52 C LIG 1 -12.398 2.038 0.628 0.00 0.00 +0.020 A ATOM 53 C LIG 1 -11.638 0.884 0.491 0.00 0.00 +0.003 A ATOM 54 C LIG 1 -10.573 0.869 -0.408 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 -6.306 -0.795 -0.170 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C LIG 1 -7.214 -1.917 -0.713 0.00 0.00 -0.015 C ATOM 57 C LIG 1 -6.521 -2.757 -1.788 0.00 0.00 +0.007 C ATOM 58 C LIG 1 -7.659 -2.825 0.439 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 43 55 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 0.318 3.001 -0.446 0.00 0.00 +0.028 C BRANCH 59 61 ATOM 60 C LIG 1 -0.370 5.213 0.533 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -0.187 3.720 0.822 0.00 0.00 -0.015 C ATOM 62 C LIG 1 0.778 3.548 1.996 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23