REMARK Name = BDB043804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.389 0.020 1.332 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.886 -0.163 0.396 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.715 -1.161 0.473 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.815 0.677 0.629 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.836 1.876 0.349 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.031 0.250 -0.440 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -3.707 -1.028 -0.999 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.762 -0.964 -2.126 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.200 -0.750 -1.644 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.223 -0.972 -2.765 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.678 -0.699 -4.167 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.599 0.373 -4.152 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.395 -0.037 -3.299 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.909 1.339 0.254 0.00 0.00 +0.177 C BRANCH 14 20 ATOM 15 C LIG 1 -4.265 -0.597 4.796 0.00 0.00 +0.135 C ATOM 16 N LIG 1 -4.696 -0.126 3.503 0.00 0.00 -0.267 N ATOM 17 C LIG 1 -5.389 -0.921 2.618 0.00 0.00 +0.403 C ATOM 18 O LIG 1 -5.912 -1.995 2.861 0.00 0.00 -0.226 OA ATOM 19 O LIG 1 -5.365 -0.350 1.375 0.00 0.00 -0.443 OA ATOM 20 C LIG 1 -4.751 0.942 1.481 0.00 0.00 +0.225 C ATOM 21 C LIG 1 -3.964 0.862 2.773 0.00 0.00 +0.158 C ENDBRANCH 14 20 BRANCH 14 22 ATOM 22 O LIG 1 -4.769 1.964 -0.711 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 -4.202 2.434 -1.348 0.00 0.00 +0.210 HD ENDBRANCH 14 22 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.537 0.903 1.122 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.398 1.873 1.387 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.437 0.657 0.107 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.377 -0.341 -0.606 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.558 1.709 0.008 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.801 1.023 -0.299 0.00 0.00 -0.269 N ATOM 30 H LIG 1 4.919 0.651 -1.234 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.371 0.234 0.659 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.021 0.214 1.831 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.324 -0.529 0.086 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 7.059 -1.511 0.859 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.871 -0.847 1.976 0.00 0.00 +0.055 C ATOM 36 C LIG 1 6.127 -2.601 1.399 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.031 -2.148 -0.145 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.203 2.845 -0.961 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.143 2.465 -2.422 0.00 0.00 -0.045 A ATOM 40 C LIG 1 1.944 2.020 -2.995 0.00 0.00 +0.004 A ATOM 41 C LIG 1 1.896 1.660 -4.343 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.044 1.740 -5.128 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.241 2.182 -4.569 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.291 2.544 -3.222 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.094 -0.152 2.827 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 1.108 -0.969 3.565 0.00 0.00 +0.038 A ATOM 47 N LIG 1 2.472 -0.854 3.415 0.00 0.00 -0.348 N ATOM 48 H LIG 1 2.978 -0.241 2.784 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 3.058 -1.737 4.278 0.00 0.00 +0.196 A ATOM 50 N LIG 1 2.163 -2.404 4.968 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 0.951 -1.934 4.538 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16