REMARK Name = BDB044219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.163 -0.291 -1.916 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.792 1.298 -0.991 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.430 -0.006 -1.255 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.809 -0.730 -0.656 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.112 2.250 -1.383 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.119 1.498 -0.222 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 4.645 3.464 -0.089 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.430 2.923 -0.341 0.00 0.00 -0.270 N ATOM 9 H LIG 1 2.679 3.559 -0.588 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 5.642 2.836 0.232 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 4.564 4.809 -0.220 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 6.648 5.699 -1.089 0.00 0.00 +0.048 C ATOM 13 C LIG 1 5.750 5.539 0.121 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 3.029 1.077 1.258 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 3.072 -0.422 1.507 0.00 0.00 -0.037 A ATOM 16 C LIG 1 4.249 -1.204 1.327 0.00 0.00 -0.015 A ATOM 17 C LIG 1 4.175 -2.607 1.519 0.00 0.00 -0.018 A ATOM 18 C LIG 1 5.319 -3.404 1.342 0.00 0.00 +0.008 A ATOM 19 C LIG 1 6.541 -2.839 0.988 0.00 0.00 +0.001 A ATOM 20 C LIG 1 6.637 -1.467 0.810 0.00 0.00 +0.001 A ATOM 21 C LIG 1 2.962 -3.198 1.899 0.00 0.00 +0.008 A ATOM 22 C LIG 1 1.826 -2.423 2.111 0.00 0.00 +0.001 A ATOM 23 C LIG 1 5.508 -0.664 0.979 0.00 0.00 +0.009 A ATOM 24 C LIG 1 1.885 -1.047 1.927 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 -0.992 -0.231 -0.889 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -2.222 0.068 -1.432 0.00 0.00 -0.308 N ATOM 27 H LIG 1 -2.229 0.402 -2.389 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -0.844 -0.479 0.306 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.455 0.282 -0.669 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 -3.876 -0.871 0.273 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -4.337 -2.190 -0.398 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -3.254 -2.906 -1.207 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -3.772 -4.180 -1.884 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.873 -4.896 -1.105 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -4.782 -4.620 0.384 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -4.908 -3.128 0.695 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -3.505 1.698 0.004 0.00 0.00 +0.163 C BRANCH 37 38 ATOM 38 O LIG 1 -4.853 2.190 -0.174 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 -4.944 2.468 -1.101 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 -3.148 1.792 1.516 0.00 0.00 +0.145 C BRANCH 40 41 ATOM 41 O LIG 1 -1.783 1.469 1.782 0.00 0.00 -0.389 OA ATOM 42 H LIG 1 -1.579 0.598 1.381 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -3.368 3.226 2.050 0.00 0.00 +0.037 C BRANCH 43 44 ATOM 44 C LIG 1 -3.292 3.336 3.590 0.00 0.00 -0.015 C ATOM 45 C LIG 1 -3.197 4.809 3.995 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -4.499 2.690 4.271 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 26 29 ENDBRANCH 1 25 BRANCH 1 47 ATOM 47 C LIG 1 0.181 -1.673 -2.587 0.00 0.00 +0.034 C BRANCH 47 48 ATOM 48 C LIG 1 1.284 -1.864 -3.651 0.00 0.00 -0.015 C ATOM 49 C LIG 1 1.190 -3.272 -4.246 0.00 0.00 +0.007 C ATOM 50 C LIG 1 1.204 -0.821 -4.769 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19