REMARK Name = BDB044473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.609 0.734 -0.589 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.374 1.696 -0.817 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.400 -0.165 -0.316 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.198 -1.367 -0.169 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.794 0.478 -0.191 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.823 -0.553 -0.208 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.659 -1.291 0.475 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.136 -0.216 -0.453 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.459 0.852 -0.974 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.161 -1.282 -0.014 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.482 -0.665 0.021 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.814 -0.273 -0.854 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.840 0.101 1.093 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.299 0.074 2.190 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.853 0.915 0.722 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.342 1.945 1.617 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -7.246 2.976 1.915 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.933 1.350 2.899 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.467 2.641 0.836 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.104 -2.540 -0.894 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.462 -2.329 -2.347 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.786 -2.482 -2.782 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.118 -2.278 -4.122 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.133 -1.919 -5.040 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.815 -1.762 -4.617 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.479 -1.967 -3.278 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.896 1.370 1.056 0.00 0.00 +0.082 C BRANCH 27 28 ATOM 28 C LIG 1 -1.701 0.634 2.391 0.00 0.00 +0.222 C ATOM 29 N LIG 1 -1.885 1.623 3.487 0.00 0.00 -0.264 NA ATOM 30 C LIG 1 -2.916 1.180 4.113 0.00 0.00 +0.126 C ATOM 31 C LIG 1 -3.412 -0.075 3.536 0.00 0.00 +0.126 C ATOM 32 N LIG 1 -2.700 -0.458 2.537 0.00 0.00 -0.264 NA ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 1.970 0.327 -0.917 0.00 0.00 +0.108 C BRANCH 33 34 ATOM 34 C LIG 1 2.993 1.418 -0.499 0.00 0.00 +0.213 C BRANCH 34 35 ATOM 35 C LIG 1 3.685 1.048 0.830 0.00 0.00 +0.349 C ATOM 36 F LIG 1 2.739 0.872 1.803 0.00 0.00 -0.192 F ATOM 37 F LIG 1 4.412 2.127 1.257 0.00 0.00 -0.192 F BRANCH 35 40 ATOM 38 N LIG 1 5.018 -0.728 1.892 0.00 0.00 -0.299 N ATOM 39 H LIG 1 4.878 -0.153 2.717 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 4.596 -0.186 0.688 0.00 0.00 +0.286 C ATOM 41 O LIG 1 4.957 -0.639 -0.398 0.00 0.00 -0.269 OA BRANCH 38 42 ATOM 42 C LIG 1 6.032 -1.787 2.003 0.00 0.00 +0.162 C BRANCH 42 43 ATOM 43 C LIG 1 7.403 -1.119 1.745 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.669 -0.822 0.427 0.00 0.00 -0.308 N ATOM 45 H LIG 1 6.883 -0.852 -0.224 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 8.150 -0.800 2.670 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 8.726 0.100 0.073 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 8.259 1.535 0.195 0.00 0.00 +0.058 A ATOM 49 N LIG 1 7.486 2.026 -0.811 0.00 0.00 -0.258 NA ATOM 50 C LIG 1 7.054 3.301 -0.690 0.00 0.00 +0.111 A ATOM 51 C LIG 1 7.342 4.113 0.393 0.00 0.00 +0.020 A ATOM 52 C LIG 1 8.111 3.588 1.425 0.00 0.00 +0.003 A ATOM 53 C LIG 1 8.575 2.281 1.329 0.00 0.00 +0.025 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 5.775 -3.070 1.171 0.00 0.00 +0.015 C ATOM 55 C LIG 1 6.861 -4.118 1.471 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 3.994 -4.827 0.579 0.00 0.00 +0.004 C ATOM 57 C LIG 1 4.367 -3.641 1.461 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 35 40 ENDBRANCH 34 35 BRANCH 34 58 ATOM 58 O LIG 1 2.312 2.700 -0.398 0.00 0.00 -0.383 OA ATOM 59 H LIG 1 2.156 2.868 0.551 0.00 0.00 +0.210 HD ENDBRANCH 34 58 ENDBRANCH 33 34 BRANCH 33 60 ATOM 60 C LIG 1 2.107 -0.139 -2.389 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 1.599 0.726 -3.564 0.00 0.00 -0.015 C ATOM 62 C LIG 1 2.191 2.128 -3.625 0.00 0.00 +0.007 C ATOM 63 C LIG 1 0.074 0.785 -3.669 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 33 60 ENDBRANCH 1 33 TORSDOF 23