REMARK Name = BDB033864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.412 -1.542 -0.791 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.585 -2.704 -0.895 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.915 -3.421 0.417 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -1.503 -4.766 -0.011 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -1.081 -4.977 -1.466 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.102 -3.853 -1.780 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 7 C LIG 1 2.879 -1.433 -0.723 0.00 0.00 +0.234 C ATOM 8 N LIG 1 1.697 -1.938 -0.219 0.00 0.00 -0.302 N ATOM 9 H LIG 1 1.677 -2.162 0.770 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 2.934 -0.788 -1.771 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.134 -1.755 0.113 0.00 0.00 +0.163 C BRANCH 11 13 ATOM 12 C LIG 1 6.545 -2.039 -0.416 0.00 0.00 +0.213 C ATOM 13 N LIG 1 5.307 -1.540 -0.730 0.00 0.00 -0.304 N ATOM 14 H LIG 1 5.198 -0.870 -1.486 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 6.748 -2.752 0.559 0.00 0.00 -0.276 OA BRANCH 12 17 ATOM 16 C LIG 1 8.997 -2.105 -0.992 0.00 0.00 +0.013 C ATOM 17 C LIG 1 7.619 -1.617 -1.398 0.00 0.00 +0.092 C ENDBRANCH 12 17 ENDBRANCH 11 13 BRANCH 11 18 ATOM 18 C LIG 1 4.172 -0.965 1.435 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.454 0.515 1.287 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.767 0.997 1.393 0.00 0.00 +0.012 A ATOM 21 C LIG 1 6.058 2.362 1.238 0.00 0.00 -0.018 A ATOM 22 C LIG 1 5.006 3.267 0.975 0.00 0.00 -0.018 A ATOM 23 C LIG 1 5.296 4.633 0.821 0.00 0.00 +0.008 A ATOM 24 C LIG 1 6.607 5.099 0.925 0.00 0.00 +0.001 A ATOM 25 C LIG 1 7.644 4.208 1.183 0.00 0.00 +0.001 A ATOM 26 C LIG 1 3.694 2.782 0.878 0.00 0.00 +0.009 A ATOM 27 C LIG 1 7.372 2.847 1.338 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.421 1.421 1.034 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 1 29 ATOM 29 C LIG 1 -0.165 -0.416 0.092 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -1.105 0.382 -0.530 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -1.546 -0.020 -1.347 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 0.163 -0.274 1.270 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -1.936 1.279 0.266 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -3.168 0.499 0.771 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -3.853 1.129 1.784 0.00 0.00 -0.306 N ATOM 36 H LIG 1 -3.435 1.931 2.234 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -3.508 -0.574 0.275 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.099 0.634 2.368 0.00 0.00 +0.117 C BRANCH 38 39 ATOM 39 C LIG 1 -6.263 0.875 1.419 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -6.933 2.111 1.451 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -7.985 2.381 0.573 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.378 1.425 -0.358 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.720 0.199 -0.411 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.666 -0.072 0.465 0.00 0.00 +0.005 A ENDBRANCH 38 39 BRANCH 38 45 ATOM 45 C LIG 1 -4.990 -0.805 2.949 0.00 0.00 +0.104 C BRANCH 45 46 ATOM 46 N LIG 1 -3.882 -0.936 3.912 0.00 0.00 -0.328 NA ATOM 47 H LIG 1 -3.834 -1.906 4.222 0.00 0.00 +0.118 HD ATOM 48 H LIG 1 -3.008 -0.771 3.409 0.00 0.00 +0.118 HD ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 35 38 ENDBRANCH 33 34 BRANCH 33 49 ATOM 49 C LIG 1 -2.315 2.558 -0.499 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C LIG 1 -3.508 2.491 -1.466 0.00 0.00 +0.003 C BRANCH 50 51 ATOM 51 C LIG 1 -3.332 1.535 -2.646 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 -4.428 1.680 -3.707 0.00 0.00 +0.077 C BRANCH 52 53 ATOM 53 N LIG 1 -5.744 1.289 -3.218 0.00 0.00 -0.330 NA ATOM 54 H LIG 1 -6.036 1.908 -2.460 0.00 0.00 +0.118 HD ATOM 55 H LIG 1 -5.692 0.364 -2.794 0.00 0.00 +0.118 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 33 49 ENDBRANCH 30 33 ENDBRANCH 1 29 TORSDOF 19