REMARK Name = BDB044428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.263 -0.299 -2.096 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.590 -0.717 -2.955 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.177 -0.149 -1.071 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.959 0.562 -0.087 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.456 -1.001 -1.225 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 3.461 -0.534 -0.275 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.222 -0.643 0.705 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.335 0.475 -0.613 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.447 0.901 -1.763 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 5.112 1.069 0.574 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 6.364 1.608 0.060 0.00 0.00 -0.269 N ATOM 12 H LIG 1 6.312 2.323 -0.653 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 7.458 0.806 -0.078 0.00 0.00 +0.401 C ATOM 14 O LIG 1 7.580 -0.307 0.410 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 8.359 1.437 -0.866 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 9.599 0.784 -1.244 0.00 0.00 +0.107 C ATOM 17 C LIG 1 10.470 0.465 -0.024 0.00 0.00 +0.055 C ATOM 18 C LIG 1 10.335 1.818 -2.114 0.00 0.00 +0.055 C ATOM 19 C LIG 1 9.325 -0.464 -2.093 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 4.236 2.151 1.222 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 4.745 2.593 2.573 0.00 0.00 -0.045 A ATOM 22 C LIG 1 5.557 3.729 2.694 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.025 4.134 3.945 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.691 3.406 5.085 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.892 2.268 4.976 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.421 1.862 3.726 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 2.148 -2.501 -1.056 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 1.782 -2.899 0.337 0.00 0.00 +0.038 A ATOM 29 N LIG 1 0.550 -2.656 0.898 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -0.242 -2.189 0.461 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 0.578 -3.135 2.177 0.00 0.00 +0.196 A ATOM 32 N LIG 1 1.737 -3.680 2.462 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 2.491 -3.548 1.325 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.054 0.369 -2.102 0.00 0.00 +0.096 C BRANCH 34 35 ATOM 35 C LIG 1 -2.128 -0.414 -1.253 0.00 0.00 +0.151 C BRANCH 35 36 ATOM 36 N LIG 1 -1.525 -0.861 0.059 0.00 0.00 -0.321 NA ATOM 37 H LIG 1 -0.942 -0.075 0.397 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 -2.270 -0.945 0.758 0.00 0.00 +0.119 HD ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 -3.438 0.419 -1.074 0.00 0.00 +0.339 C ATOM 40 F LIG 1 -3.842 0.959 -2.253 0.00 0.00 -0.193 F ATOM 41 F LIG 1 -3.171 1.475 -0.247 0.00 0.00 -0.193 F BRANCH 39 44 ATOM 42 N LIG 1 -4.577 -0.512 0.903 0.00 0.00 -0.299 N ATOM 43 H LIG 1 -4.237 0.333 1.368 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -4.537 -0.489 -0.485 0.00 0.00 +0.285 C ATOM 45 O LIG 1 -5.250 -1.210 -1.180 0.00 0.00 -0.269 OA BRANCH 42 46 ATOM 46 C LIG 1 -5.664 -1.199 1.609 0.00 0.00 +0.162 C BRANCH 46 47 ATOM 47 C LIG 1 -6.592 -0.063 2.084 0.00 0.00 +0.234 C ATOM 48 N LIG 1 -7.923 -0.256 1.788 0.00 0.00 -0.308 N ATOM 49 H LIG 1 -8.099 -0.794 0.946 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 -6.148 0.911 2.694 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 -8.873 0.828 1.973 0.00 0.00 +0.159 C BRANCH 51 52 ATOM 52 C LIG 1 -9.085 1.615 0.694 0.00 0.00 +0.058 A ATOM 53 N LIG 1 -8.455 1.181 -0.434 0.00 0.00 -0.258 NA ATOM 54 C LIG 1 -8.662 1.882 -1.569 0.00 0.00 +0.111 A ATOM 55 C LIG 1 -9.484 2.994 -1.646 0.00 0.00 +0.020 A ATOM 56 C LIG 1 -10.137 3.415 -0.492 0.00 0.00 +0.003 A ATOM 57 C LIG 1 -9.933 2.723 0.698 0.00 0.00 +0.025 A ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 58 ATOM 58 C LIG 1 -5.124 -2.014 2.815 0.00 0.00 +0.015 C ATOM 59 C LIG 1 -6.281 -2.603 3.634 0.00 0.00 +0.010 C BRANCH 58 61 ATOM 60 C LIG 1 -3.432 -3.839 3.464 0.00 0.00 +0.004 C ATOM 61 C LIG 1 -4.172 -3.134 2.334 0.00 0.00 +0.002 C ENDBRANCH 58 61 ENDBRANCH 46 58 ENDBRANCH 42 46 ENDBRANCH 39 44 ENDBRANCH 35 39 ENDBRANCH 34 35 BRANCH 34 62 ATOM 62 C LIG 1 -1.451 0.687 -3.565 0.00 0.00 +0.027 C BRANCH 62 63 ATOM 63 C LIG 1 -2.117 -0.435 -4.393 0.00 0.00 -0.015 C ATOM 64 C LIG 1 -1.222 -1.659 -4.591 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -2.527 0.118 -5.763 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 23