REMARK Name = BDB043821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.122 0.218 -2.402 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.343 -0.479 -2.014 0.00 0.00 -0.303 N ATOM 3 H LIG 1 1.219 -1.381 -1.561 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.564 0.146 -2.063 0.00 0.00 +0.217 C ATOM 5 O LIG 1 2.692 1.284 -2.513 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 3.729 -0.644 -1.483 0.00 0.00 +0.088 C BRANCH 6 7 ATOM 7 C LIG 1 3.979 -1.951 -2.254 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 4.391 -1.728 -3.690 0.00 0.00 -0.047 A ATOM 9 C LIG 1 5.678 -1.262 -3.990 0.00 0.00 +0.003 A ATOM 10 C LIG 1 6.060 -1.045 -5.314 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.160 -1.290 -6.349 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.877 -1.753 -6.062 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.493 -1.972 -4.738 0.00 0.00 +0.003 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.445 -0.919 0.004 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 4.703 -1.163 0.820 0.00 0.00 +0.216 C ATOM 16 N LIG 1 4.521 -1.455 2.171 0.00 0.00 -0.302 N ATOM 17 C LIG 1 3.257 -1.251 2.868 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.821 -1.111 0.307 0.00 0.00 -0.276 OA BRANCH 16 19 ATOM 19 C LIG 1 5.724 -1.556 3.008 0.00 0.00 +0.135 C BRANCH 19 20 ATOM 20 C LIG 1 6.269 -0.193 3.453 0.00 0.00 +0.181 C BRANCH 20 21 ATOM 21 O LIG 1 5.372 0.391 4.404 0.00 0.00 -0.353 OA BRANCH 21 22 ATOM 22 C LIG 1 5.848 1.645 4.876 0.00 0.00 +0.322 C BRANCH 22 23 ATOM 23 O LIG 1 6.994 1.518 5.708 0.00 0.00 -0.357 OA ATOM 24 C LIG 1 6.687 0.861 6.931 0.00 0.00 +0.196 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 25 N LIG 1 -2.196 0.316 -1.603 0.00 0.00 -0.308 N ATOM 26 H LIG 1 -2.239 1.170 -2.148 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -1.037 -0.428 -1.625 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -0.901 -1.509 -1.052 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -3.412 -0.113 -0.895 0.00 0.00 +0.105 C BRANCH 29 30 ATOM 30 C LIG 1 -3.523 0.661 0.437 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -2.333 0.504 1.414 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -2.461 1.547 2.545 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -1.587 1.186 3.738 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -2.003 -0.146 4.362 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -2.726 -1.073 3.386 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -2.191 -0.930 1.966 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -4.646 0.095 -1.834 0.00 0.00 +0.177 C BRANCH 37 42 ATOM 38 N LIG 1 -7.431 -0.062 0.503 0.00 0.00 -0.264 N ATOM 39 C LIG 1 -6.769 -1.262 0.674 0.00 0.00 +0.403 C ATOM 40 O LIG 1 -6.893 -2.033 1.609 0.00 0.00 -0.226 OA ATOM 41 O LIG 1 -5.883 -1.454 -0.351 0.00 0.00 -0.443 OA ATOM 42 C LIG 1 -6.011 -0.364 -1.278 0.00 0.00 +0.225 C ATOM 43 C LIG 1 -6.768 0.703 -0.511 0.00 0.00 +0.158 C BRANCH 38 45 ATOM 44 C LIG 1 -9.212 1.548 1.132 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -8.162 0.555 1.595 0.00 0.00 +0.108 C ENDBRANCH 38 45 ENDBRANCH 37 42 BRANCH 37 46 ATOM 46 O LIG 1 -4.372 -0.637 -3.052 0.00 0.00 -0.386 OA ATOM 47 H LIG 1 -5.134 -0.550 -3.650 0.00 0.00 +0.210 HD ENDBRANCH 37 46 ENDBRANCH 29 37 ENDBRANCH 25 29 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 -0.099 0.157 -3.921 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.796 1.374 -4.426 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -0.172 2.593 -4.543 0.00 0.00 -0.348 N ATOM 51 H LIG 1 0.799 2.795 -4.330 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -1.114 3.491 -4.959 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -2.282 2.917 -5.140 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -2.087 1.592 -4.853 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 21