REMARK Name = BDB044105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.285 -0.276 1.528 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.805 0.688 1.401 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.758 0.343 1.541 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.647 1.987 0.986 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.457 2.497 0.788 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.943 2.825 0.913 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -2.991 2.201 0.086 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.302 2.736 -0.717 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.742 1.110 0.457 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.501 0.462 1.478 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.853 0.699 -0.533 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.341 -0.608 -0.110 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -4.912 -1.039 0.702 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -5.999 -1.440 -0.962 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.402 -1.119 -2.068 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.116 -2.657 -0.388 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.762 -3.747 -1.093 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -6.001 -4.112 -2.374 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -6.692 -4.936 -0.125 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.236 -3.430 -1.376 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.984 1.742 -0.586 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.797 2.762 -1.688 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.509 4.100 -1.387 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.324 5.031 -2.410 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.429 4.637 -3.742 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.727 3.311 -4.053 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.914 2.379 -3.032 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -2.375 3.223 2.332 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 -3.325 4.373 2.352 0.00 0.00 +0.061 A ATOM 30 N LIG 1 -4.682 4.178 2.243 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 -5.222 5.368 2.364 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -4.270 6.335 2.514 0.00 0.00 -0.351 N ATOM 33 H LIG 1 -4.444 7.324 2.630 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -3.051 5.716 2.506 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 1.135 0.002 2.788 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 0.401 0.323 4.109 0.00 0.00 -0.015 C ATOM 37 C LIG 1 1.437 0.624 5.199 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -0.534 -0.783 4.589 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 1 35 BRANCH 1 39 ATOM 39 C LIG 1 -0.264 -1.730 1.391 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 -0.976 -1.864 0.145 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 -0.311 -1.749 -0.567 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 0.781 -2.848 1.492 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 3.139 -3.043 0.927 0.00 0.00 -0.304 N ATOM 44 H LIG 1 3.254 -3.100 1.933 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 1.893 -2.657 0.482 0.00 0.00 +0.216 C ATOM 46 O LIG 1 1.677 -2.200 -0.636 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 4.352 -2.622 0.212 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 4.466 -1.095 0.465 0.00 0.00 +0.234 C ATOM 49 N LIG 1 4.801 -0.294 -0.589 0.00 0.00 -0.302 N ATOM 50 H LIG 1 4.894 -0.660 -1.533 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 4.265 -0.627 1.591 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 4.916 1.153 -0.463 0.00 0.00 +0.163 C BRANCH 52 53 ATOM 53 C LIG 1 4.798 1.767 -1.866 0.00 0.00 +0.231 C ATOM 54 O LIG 1 4.925 1.118 -2.903 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 4.556 3.113 -1.919 0.00 0.00 -0.328 N ATOM 56 H LIG 1 4.351 3.474 -2.843 0.00 0.00 +0.145 HD ATOM 57 H LIG 1 4.059 3.554 -1.154 0.00 0.00 +0.145 HD ENDBRANCH 52 53 BRANCH 52 58 ATOM 58 C LIG 1 6.200 1.603 0.256 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C LIG 1 7.467 0.920 -0.218 0.00 0.00 -0.045 A ATOM 60 C LIG 1 8.002 -0.154 0.510 0.00 0.00 +0.004 A ATOM 61 C LIG 1 9.157 -0.803 0.072 0.00 0.00 +0.000 A ATOM 62 C LIG 1 9.789 -0.387 -1.096 0.00 0.00 +0.000 A ATOM 63 C LIG 1 9.267 0.679 -1.826 0.00 0.00 +0.000 A ATOM 64 C LIG 1 8.112 1.331 -1.391 0.00 0.00 +0.004 A ENDBRANCH 58 59 ENDBRANCH 52 58 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 65 ATOM 65 C LIG 1 4.409 -3.130 -1.238 0.00 0.00 +0.034 C BRANCH 65 67 ATOM 66 C LIG 1 6.642 -4.370 -1.204 0.00 0.00 +0.007 C ATOM 67 C LIG 1 5.840 -3.219 -1.817 0.00 0.00 -0.015 C ATOM 68 C LIG 1 5.776 -3.392 -3.337 0.00 0.00 +0.007 C ENDBRANCH 65 67 ENDBRANCH 47 65 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 25