REMARK Name = BDB044461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.459 0.413 0.278 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.585 1.470 -0.696 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.826 0.528 -1.008 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.772 1.592 -0.464 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.403 2.610 -0.756 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.342 2.523 -1.378 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.663 1.984 -2.015 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 O LIG 1 3.372 3.057 -2.647 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 3.911 3.502 -1.968 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.593 1.197 -1.068 0.00 0.00 +0.073 C BRANCH 10 12 ATOM 11 C LIG 1 5.087 0.404 -2.993 0.00 0.00 +0.017 C ATOM 12 C LIG 1 4.746 0.435 -1.694 0.00 0.00 +0.010 C BRANCH 12 13 ATOM 13 C LIG 1 5.592 -0.293 -0.693 0.00 0.00 +0.240 C ATOM 14 N LIG 1 6.018 -1.536 -1.096 0.00 0.00 -0.312 N ATOM 15 H LIG 1 5.571 -1.938 -1.908 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 5.792 0.175 0.422 0.00 0.00 -0.271 OA BRANCH 14 17 ATOM 17 C LIG 1 6.666 -2.429 -0.156 0.00 0.00 +0.105 C BRANCH 17 18 ATOM 18 C LIG 1 7.440 -3.526 -0.883 0.00 0.00 +0.022 C BRANCH 18 19 ATOM 19 C LIG 1 8.201 -4.505 0.031 0.00 0.00 -0.016 C ATOM 20 C LIG 1 7.263 -5.295 0.943 0.00 0.00 +0.007 C ATOM 21 C LIG 1 9.285 -3.808 0.854 0.00 0.00 +0.007 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 1.465 3.830 -0.550 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 2.362 3.865 0.705 0.00 0.00 -0.009 C ATOM 24 C LIG 1 2.340 5.293 1.304 0.00 0.00 +0.003 C ATOM 25 C LIG 1 2.752 5.363 2.776 0.00 0.00 +0.000 C ATOM 26 C LIG 1 3.651 4.204 3.175 0.00 0.00 +0.000 C ATOM 27 C LIG 1 2.952 2.862 2.971 0.00 0.00 +0.000 C ATOM 28 C LIG 1 1.988 2.839 1.779 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 -2.898 0.471 -0.015 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -3.178 1.041 -0.809 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -3.841 -0.018 0.854 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -3.531 -0.551 1.921 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -5.311 0.149 0.409 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 N LIG 1 -6.125 -0.680 1.297 0.00 0.00 -0.269 N ATOM 35 H LIG 1 -5.965 -0.585 2.293 0.00 0.00 +0.153 HD ATOM 36 C LIG 1 -6.515 -1.934 0.941 0.00 0.00 +0.401 C ATOM 37 O LIG 1 -6.469 -2.389 -0.191 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 -6.954 -2.577 2.047 0.00 0.00 -0.445 OA BRANCH 38 39 ATOM 39 C LIG 1 -7.448 -3.939 1.969 0.00 0.00 +0.107 C ATOM 40 C LIG 1 -8.703 -4.023 1.093 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -7.833 -4.298 3.412 0.00 0.00 +0.055 C ATOM 42 C LIG 1 -6.354 -4.904 1.499 0.00 0.00 +0.055 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 -5.762 1.615 0.495 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 -5.558 2.374 -0.796 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -6.354 2.091 -1.916 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -6.149 2.769 -3.120 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.149 3.734 -3.216 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -4.358 4.027 -2.106 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -4.566 3.357 -0.899 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 -0.883 -0.987 0.021 0.00 0.00 +0.088 C BRANCH 50 51 ATOM 51 C LIG 1 -0.758 -1.322 -1.425 0.00 0.00 +0.061 A ATOM 52 N LIG 1 0.366 -0.937 -2.123 0.00 0.00 -0.241 NA ATOM 53 C LIG 1 0.156 -1.329 -3.361 0.00 0.00 +0.196 A ATOM 54 N LIG 1 -1.052 -1.955 -3.492 0.00 0.00 -0.351 N ATOM 55 H LIG 1 -1.436 -2.331 -4.349 0.00 0.00 +0.166 HD ATOM 56 C LIG 1 -1.648 -1.959 -2.263 0.00 0.00 +0.107 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 21