REMARK Name = BDB055221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.319 2.172 1.159 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.154 2.826 0.410 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.372 0.984 1.147 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.064 0.035 1.874 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.622 0.906 0.237 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 1.984 -0.512 0.146 0.00 0.00 -0.302 N ATOM 7 H LIG 1 1.337 -1.161 0.588 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.287 -0.901 -0.073 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.164 -0.090 -0.371 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 3.553 -2.416 0.071 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 4.918 -2.690 -0.361 0.00 0.00 -0.269 N ATOM 12 H LIG 1 5.651 -2.135 0.064 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 5.197 -3.032 -1.648 0.00 0.00 +0.401 C ATOM 14 O LIG 1 4.373 -3.404 -2.468 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 6.524 -2.886 -1.856 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 7.108 -3.171 -3.152 0.00 0.00 +0.107 C ATOM 17 C LIG 1 6.556 -2.232 -4.230 0.00 0.00 +0.055 C ATOM 18 C LIG 1 6.931 -4.646 -3.531 0.00 0.00 +0.055 C ATOM 19 C LIG 1 8.608 -2.887 -2.975 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 3.287 -2.936 1.495 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 4.074 -2.251 2.591 0.00 0.00 -0.045 A ATOM 22 C LIG 1 5.388 -2.644 2.878 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.118 -2.001 3.878 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.539 -0.962 4.606 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.230 -0.569 4.336 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.499 -1.211 3.335 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 1.504 1.567 -1.147 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 0.254 1.263 -1.907 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -0.290 2.148 -2.810 0.00 0.00 -0.348 N ATOM 30 H LIG 1 0.094 3.043 -3.087 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -1.459 1.612 -3.266 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -1.688 0.439 -2.722 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -0.589 0.172 -1.948 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.561 2.351 1.919 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 -1.679 3.805 2.439 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -2.193 4.921 1.499 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -1.247 5.228 0.327 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -1.722 6.415 -0.510 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -1.951 7.658 0.340 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -2.910 7.370 1.487 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -2.425 6.198 2.336 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 -2.827 1.856 1.155 0.00 0.00 +0.138 C BRANCH 42 43 ATOM 43 O LIG 1 -2.818 2.385 -0.176 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 -2.275 1.791 -0.730 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -2.939 0.321 1.110 0.00 0.00 +0.079 C BRANCH 45 46 ATOM 46 C LIG 1 -4.341 -0.237 0.768 0.00 0.00 +0.166 C BRANCH 46 49 ATOM 47 N LIG 1 -5.479 -2.417 0.799 0.00 0.00 -0.313 N ATOM 48 H LIG 1 -6.290 -1.811 0.686 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -4.251 -1.793 0.708 0.00 0.00 +0.247 C ATOM 50 O LIG 1 -3.193 -2.407 0.607 0.00 0.00 -0.273 OA BRANCH 47 51 ATOM 51 C LIG 1 -5.652 -3.845 0.644 0.00 0.00 +0.107 C BRANCH 51 53 ATOM 52 C LIG 1 -6.502 -5.705 -0.812 0.00 0.00 +0.009 C ATOM 53 C LIG 1 -6.083 -4.234 -0.780 0.00 0.00 -0.000 C ATOM 54 C LIG 1 -4.978 -3.987 -1.808 0.00 0.00 +0.009 C ENDBRANCH 51 53 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 55 ATOM 55 O LIG 1 -5.241 0.152 1.823 0.00 0.00 -0.377 OA ATOM 56 H LIG 1 -5.018 -0.398 2.596 0.00 0.00 +0.211 HD ENDBRANCH 46 55 BRANCH 46 57 ATOM 57 C LIG 1 -4.894 0.298 -0.573 0.00 0.00 +0.226 C BRANCH 57 58 ATOM 58 N LIG 1 -6.239 -0.256 -0.866 0.00 0.00 -0.107 NA ATOM 59 N LIG 1 -6.774 0.193 -1.896 0.00 0.00 -0.167 NA ATOM 60 N LIG 1 -7.269 0.601 -2.837 0.00 0.00 +0.068 NA ENDBRANCH 57 58 ENDBRANCH 46 57 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 23