REMARK Name = BDB037537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.150 1.679 -0.423 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.083 0.349 0.025 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.145 -0.350 0.564 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.603 -1.550 1.097 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.732 -1.552 0.943 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -2.533 0.181 0.587 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.487 1.718 0.602 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.981 -0.552 0.057 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -1.382 2.348 -0.284 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -1.575 3.473 -0.766 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.330 -2.629 1.795 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -0.879 -3.935 1.656 0.00 0.00 -0.280 N ATOM 13 C LIG 1 0.269 -4.418 0.875 0.00 0.00 +0.179 C ATOM 14 C LIG 1 0.363 -5.904 1.255 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -1.077 -6.278 1.587 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -1.593 -5.031 2.286 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -2.340 -2.379 2.452 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 0.069 -4.256 -0.584 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -0.093 -4.123 -1.727 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -3.234 -0.478 -0.598 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -2.987 -0.131 -1.938 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -3.674 -0.767 -2.976 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -4.609 -1.749 -2.687 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -5.266 -2.352 -3.686 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -4.872 -2.113 -1.377 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -4.188 -1.479 -0.338 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 2.153 -0.650 -0.731 0.00 0.00 +0.071 A ATOM 28 C LIG 1 3.308 -1.215 -0.174 0.00 0.00 +0.073 A ATOM 29 C LIG 1 4.474 -1.347 -0.933 0.00 0.00 +0.123 A ATOM 30 C LIG 1 4.466 -0.951 -2.269 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.300 -0.434 -2.842 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.141 -0.289 -2.078 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 5.532 -1.871 -0.248 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 6.831 -1.859 -0.846 0.00 0.00 +0.244 C BRANCH 34 35 ATOM 35 C LIG 1 7.504 -0.470 -0.800 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 N LIG 1 8.151 -0.136 0.486 0.00 0.00 -0.295 NA ATOM 37 C LIG 1 7.201 -0.024 1.617 0.00 0.00 +0.112 C ATOM 38 C LIG 1 6.308 1.227 1.555 0.00 0.00 +0.175 C ATOM 39 O LIG 1 7.096 2.424 1.500 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 7.989 2.396 0.380 0.00 0.00 +0.175 C ATOM 41 C LIG 1 8.891 1.146 0.398 0.00 0.00 +0.112 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 42 ATOM 42 N LIG 1 -3.764 2.360 0.272 0.00 0.00 -0.299 N ATOM 43 H LIG 1 -3.707 3.144 -0.371 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -4.857 2.251 1.096 0.00 0.00 +0.245 C ATOM 45 O LIG 1 -4.853 1.596 2.132 0.00 0.00 -0.270 OA BRANCH 44 46 ATOM 46 C LIG 1 -6.072 3.011 0.694 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -6.994 3.365 1.687 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -8.162 4.074 1.361 0.00 0.00 +0.056 A ATOM 49 C LIG 1 -8.402 4.403 0.019 0.00 0.00 +0.012 A ATOM 50 C LIG 1 -7.495 4.039 -0.975 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -6.333 3.341 -0.641 0.00 0.00 +0.013 A BRANCH 48 52 ATOM 52 C LIG 1 -9.155 4.432 2.439 0.00 0.00 +0.417 C ATOM 53 F LIG 1 -9.975 3.391 2.755 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -8.561 4.812 3.605 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -9.976 5.461 2.091 0.00 0.00 -0.166 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 7 42 BRANCH 1 57 ATOM 56 C LIG 1 0.944 2.925 -2.310 0.00 0.00 +0.025 C ATOM 57 C LIG 1 0.989 2.498 -0.847 0.00 0.00 +0.112 C ENDBRANCH 1 57 TORSDOF 12