REMARK Name = BDB044108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.048 -2.706 -1.471 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.399 -2.463 -1.389 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.002 -3.045 -1.953 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.915 -1.266 -0.927 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.190 -0.364 -0.512 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.454 -1.150 -1.010 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -3.942 -0.075 -0.145 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.601 0.854 -0.381 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.238 -0.309 1.180 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.186 -1.433 1.680 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.657 0.941 1.988 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.366 0.475 3.177 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -4.886 -0.183 3.779 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.713 0.273 3.149 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.461 0.677 2.274 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.063 -0.453 4.233 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.441 -0.855 4.444 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.368 0.357 4.590 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.425 -1.620 5.776 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.910 -1.806 3.337 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -3.445 1.796 2.387 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -3.013 2.753 1.300 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -1.794 2.569 0.634 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -1.430 3.408 -0.418 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.267 4.454 -0.801 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.467 4.666 -0.127 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.839 3.821 0.919 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 -3.932 -0.975 -2.463 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -3.718 0.395 -3.020 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -4.686 1.372 -2.999 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -5.621 1.285 -2.626 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -4.158 2.491 -3.572 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -2.928 2.287 -3.982 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -2.638 0.993 -3.635 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.643 -2.049 -2.754 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.423 -0.628 -2.776 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.169 -0.338 -1.872 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.123 -2.286 -3.057 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 3.060 -1.842 -1.951 0.00 0.00 +0.216 C ATOM 40 N LIG 1 4.167 -1.154 -2.400 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.042 -0.625 -3.259 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 2.896 -2.146 -0.774 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 5.099 -0.547 -1.454 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 4.759 0.955 -1.363 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.187 1.567 -0.202 0.00 0.00 -0.310 N ATOM 46 H LIG 1 5.328 0.976 0.605 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 4.219 1.562 -2.286 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 4.814 2.938 0.067 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 5.541 3.447 1.283 0.00 0.00 -0.030 A ATOM 50 C LIG 1 6.749 4.147 1.149 0.00 0.00 +0.010 A ATOM 51 C LIG 1 7.455 4.590 2.279 0.00 0.00 -0.033 A ATOM 52 C LIG 1 6.937 4.318 3.553 0.00 0.00 +0.005 A ATOM 53 C LIG 1 5.741 3.614 3.696 0.00 0.00 +0.001 A ATOM 54 C LIG 1 5.048 3.177 2.568 0.00 0.00 +0.005 A BRANCH 51 55 ATOM 55 C LIG 1 8.727 5.386 2.129 0.00 0.00 +0.113 C BRANCH 55 56 ATOM 56 N LIG 1 8.463 6.819 2.201 0.00 0.00 -0.326 NA ATOM 57 H LIG 1 7.802 7.066 1.465 0.00 0.00 +0.119 HD ATOM 58 H LIG 1 7.979 7.016 3.076 0.00 0.00 +0.119 HD ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 59 ATOM 59 C LIG 1 6.552 -0.705 -1.924 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 C LIG 1 7.025 -2.167 -2.058 0.00 0.00 -0.015 C ATOM 61 C LIG 1 8.439 -2.200 -2.646 0.00 0.00 +0.007 C ATOM 62 C LIG 1 7.004 -2.907 -0.719 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 43 59 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 63 ATOM 63 C LIG 1 0.382 -4.199 -1.248 0.00 0.00 +0.028 C BRANCH 63 65 ATOM 64 C LIG 1 -1.673 -5.729 -1.437 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -0.327 -5.320 -2.045 0.00 0.00 -0.015 C ATOM 66 C LIG 1 -0.470 -5.067 -3.540 0.00 0.00 +0.007 C ENDBRANCH 63 65 ENDBRANCH 1 63 TORSDOF 25