REMARK Name = BDB043809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.602 0.568 -0.286 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.434 1.620 -1.343 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.804 1.959 -2.225 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.173 1.113 -1.501 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.309 1.113 -2.637 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.395 1.299 -0.279 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -3.284 2.518 0.062 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.683 3.497 -1.072 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.461 2.862 -2.239 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.965 2.893 -2.003 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.488 4.329 -1.908 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.431 5.327 -1.428 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.461 4.682 -0.446 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.187 -0.016 -0.573 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -5.102 -2.173 1.636 0.00 0.00 -0.142 N ATOM 16 C LIG 1 -5.347 -0.883 2.100 0.00 0.00 +0.427 C ATOM 17 O LIG 1 -6.251 -0.514 2.834 0.00 0.00 -0.224 OA ATOM 18 O LIG 1 -4.427 -0.017 1.558 0.00 0.00 -0.441 OA ATOM 19 C LIG 1 -3.561 -0.778 0.709 0.00 0.00 +0.228 C ATOM 20 C LIG 1 -4.348 -2.041 0.426 0.00 0.00 +0.190 C BRANCH 15 21 ATOM 21 O LIG 1 -6.302 -2.906 1.436 0.00 0.00 -0.272 OA BRANCH 21 23 ATOM 22 C LIG 1 -5.893 -5.257 1.720 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -6.359 -3.972 2.394 0.00 0.00 +0.140 C ATOM 24 C LIG 1 -7.801 -4.093 2.866 0.00 0.00 +0.040 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 14 19 BRANCH 14 25 ATOM 25 O LIG 1 -2.400 -0.910 -1.374 0.00 0.00 -0.386 OA ATOM 26 H LIG 1 -2.153 -0.428 -2.187 0.00 0.00 +0.210 HD ENDBRANCH 14 25 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 1.752 -0.182 -0.789 0.00 0.00 -0.302 N ATOM 28 H LIG 1 2.127 0.129 -1.681 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.441 -1.067 0.004 0.00 0.00 +0.234 C ATOM 30 O LIG 1 2.061 -1.381 1.131 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 3.724 -1.630 -0.625 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 N LIG 1 4.747 -1.624 0.412 0.00 0.00 -0.269 N ATOM 33 H LIG 1 4.704 -2.319 1.147 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 5.325 -0.454 0.804 0.00 0.00 +0.401 C ATOM 35 O LIG 1 5.135 0.625 0.264 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 6.072 -0.681 1.904 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 6.790 0.399 2.554 0.00 0.00 +0.107 C ATOM 38 C LIG 1 5.830 1.469 3.087 0.00 0.00 +0.055 C ATOM 39 C LIG 1 7.849 0.995 1.622 0.00 0.00 +0.055 C ATOM 40 C LIG 1 7.498 -0.263 3.746 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 3.423 -3.037 -1.157 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 4.537 -3.596 -2.010 0.00 0.00 -0.045 A ATOM 43 C LIG 1 5.623 -4.259 -1.423 0.00 0.00 +0.004 A ATOM 44 C LIG 1 6.655 -4.766 -2.212 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.613 -4.615 -3.596 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.539 -3.958 -4.191 0.00 0.00 +0.000 A ATOM 47 C LIG 1 4.506 -3.447 -3.403 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 1.016 1.684 0.692 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 1.857 2.757 0.083 0.00 0.00 +0.038 A ATOM 50 N LIG 1 3.215 2.658 -0.104 0.00 0.00 -0.348 N ATOM 51 H LIG 1 3.816 1.866 0.112 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 3.635 3.823 -0.683 0.00 0.00 +0.196 A ATOM 53 N LIG 1 2.643 4.664 -0.857 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 1.534 4.013 -0.387 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18