REMARK Name = BDB043606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.058 1.681 -0.117 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.964 2.159 -1.431 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.260 2.712 -0.631 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.837 1.376 -1.339 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.545 0.519 -2.174 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.972 1.990 -2.475 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.296 1.480 -1.848 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 4.709 2.406 -0.830 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 5.618 2.135 -0.579 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.134 0.087 -1.230 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 5.396 -1.784 -0.367 0.00 0.00 -0.315 N ATOM 12 H LIG 1 4.527 -2.289 -0.496 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.479 -0.495 -0.848 0.00 0.00 +0.216 C ATOM 14 O LIG 1 6.527 0.139 -0.933 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.582 -2.546 -0.026 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 6.296 -3.598 1.055 0.00 0.00 +0.003 C ATOM 17 C LIG 1 7.523 -4.491 1.251 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 6.769 -1.992 3.033 0.00 0.00 +0.004 C ATOM 19 C LIG 1 5.818 -2.992 2.392 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 3.190 3.333 -3.204 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 1.940 3.893 -3.919 0.00 0.00 -0.015 C ATOM 22 C LIG 1 2.259 5.270 -4.510 0.00 0.00 +0.007 C ATOM 23 C LIG 1 1.433 2.966 -5.026 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.108 0.665 -0.077 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -1.611 0.543 -0.949 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -0.963 -0.463 0.701 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -0.073 -0.587 1.537 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -1.982 -1.558 0.397 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -2.332 -2.325 1.692 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -3.837 -2.390 1.921 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -4.580 -1.284 2.430 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -5.987 -1.409 2.561 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.749 -0.338 3.057 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -6.146 0.860 3.433 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -4.771 1.001 3.318 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.620 -2.607 2.197 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.886 -3.684 1.712 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.000 -0.054 2.822 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -4.507 -3.577 1.579 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -1.361 -2.438 -0.711 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -2.219 -3.591 -1.196 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -3.376 -3.412 -2.007 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -4.136 -4.555 -2.371 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -5.293 -4.414 -3.155 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -5.713 -3.162 -3.597 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.975 -2.035 -3.266 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.732 -5.830 -1.952 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -2.585 -5.999 -1.184 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -3.822 -2.159 -2.487 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -1.835 -4.890 -0.810 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -0.660 3.087 -0.238 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -1.532 3.512 0.951 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C LIG 1 -0.765 3.561 2.277 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 -1.603 4.129 3.424 0.00 0.00 +0.106 C BRANCH 54 55 ATOM 55 N LIG 1 -1.917 5.533 3.255 0.00 0.00 -0.300 N ATOM 56 H LIG 1 -2.607 5.781 2.561 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 -0.995 6.499 3.527 0.00 0.00 +0.297 C ATOM 58 O LIG 1 0.118 6.319 3.992 0.00 0.00 -0.253 OA ATOM 59 N LIG 1 -1.453 7.740 3.224 0.00 0.00 -0.313 N ATOM 60 H LIG 1 -2.421 7.915 3.451 0.00 0.00 +0.146 HD ATOM 61 H LIG 1 -0.823 8.468 3.542 0.00 0.00 +0.146 HD ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22