REMARK Name = BDB044482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.134 -0.718 0.881 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.130 0.269 0.952 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.376 -1.067 1.359 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.797 -2.223 1.352 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.244 0.107 1.860 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.618 -0.402 1.851 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.713 -1.414 1.884 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.700 0.383 1.542 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.622 1.605 1.420 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.025 -0.391 1.379 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.117 0.565 1.312 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.892 1.545 1.198 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -8.411 0.222 1.534 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.801 -0.920 1.725 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -9.177 1.332 1.493 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.615 1.243 1.647 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -11.000 0.686 3.023 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -11.249 0.424 0.515 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.120 2.689 1.551 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.993 -1.367 0.187 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.751 -0.730 -1.165 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.815 -0.180 -1.896 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.590 0.404 -3.144 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.303 0.446 -3.674 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.242 -0.105 -2.961 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.463 -0.693 -1.714 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 -1.863 0.642 3.240 0.00 0.00 +0.082 C BRANCH 27 28 ATOM 28 C LIG 1 -0.389 1.006 3.404 0.00 0.00 +0.222 C ATOM 29 N LIG 1 0.107 1.762 2.218 0.00 0.00 -0.264 NA ATOM 30 C LIG 1 0.553 2.847 2.745 0.00 0.00 +0.126 C ATOM 31 C LIG 1 0.355 2.885 4.199 0.00 0.00 +0.126 C ATOM 32 N LIG 1 -0.219 1.823 4.631 0.00 0.00 -0.264 NA ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 0.703 -1.639 0.120 0.00 0.00 +0.108 C BRANCH 33 34 ATOM 34 C LIG 1 2.204 -1.271 0.174 0.00 0.00 +0.213 C BRANCH 34 35 ATOM 35 C LIG 1 2.818 -1.532 1.563 0.00 0.00 +0.349 C ATOM 36 F LIG 1 2.908 -2.892 1.724 0.00 0.00 -0.192 F ATOM 37 F LIG 1 1.990 -1.098 2.547 0.00 0.00 -0.192 F BRANCH 35 40 ATOM 38 N LIG 1 5.156 -1.327 0.770 0.00 0.00 -0.299 N ATOM 39 H LIG 1 4.765 -1.656 -0.115 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 4.207 -0.867 1.674 0.00 0.00 +0.286 C ATOM 41 O LIG 1 4.472 0.003 2.506 0.00 0.00 -0.269 OA BRANCH 38 42 ATOM 42 C LIG 1 6.461 -0.677 0.671 0.00 0.00 +0.162 C BRANCH 42 43 ATOM 43 C LIG 1 6.355 0.534 -0.281 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.357 1.462 -0.122 0.00 0.00 -0.308 N ATOM 45 H LIG 1 8.158 1.251 0.461 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 5.459 0.641 -1.118 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 7.522 2.586 -1.016 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 8.627 2.319 -2.009 0.00 0.00 +0.058 A ATOM 49 N LIG 1 9.885 2.213 -1.501 0.00 0.00 -0.258 NA ATOM 50 C LIG 1 10.886 1.971 -2.373 0.00 0.00 +0.111 A ATOM 51 C LIG 1 10.700 1.824 -3.736 0.00 0.00 +0.020 A ATOM 52 C LIG 1 9.407 1.920 -4.238 0.00 0.00 +0.003 A ATOM 53 C LIG 1 8.353 2.162 -3.364 0.00 0.00 +0.025 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 7.575 -1.653 0.211 0.00 0.00 +0.015 C ATOM 55 C LIG 1 7.990 -2.546 1.385 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 8.318 -3.237 -1.669 0.00 0.00 +0.004 C ATOM 57 C LIG 1 7.157 -2.501 -1.012 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 2.931 -2.060 -0.805 0.00 0.00 -0.383 OA ATOM 59 H LIG 1 2.768 -3.004 -0.597 0.00 0.00 +0.210 HD ENDBRANCH 34 58 ENDBRANCH 33 34 BRANCH 33 60 ATOM 60 C LIG 1 0.133 -1.834 -1.313 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 0.111 -0.670 -2.332 0.00 0.00 -0.015 C ATOM 62 C LIG 1 1.457 -0.419 -3.007 0.00 0.00 +0.007 C ATOM 63 C LIG 1 -0.470 0.640 -1.804 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 33 60 ENDBRANCH 1 33 TORSDOF 23