REMARK Name = BDB043843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.102 -1.712 0.062 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.125 -2.385 0.099 0.00 0.00 +0.216 A ATOM 3 C LIG 1 1.994 -2.401 -0.935 0.00 0.00 +0.084 A ATOM 4 N LIG 1 1.846 -1.499 -1.968 0.00 0.00 -0.320 N ATOM 5 H LIG 1 1.989 -1.807 -2.921 0.00 0.00 +0.169 HD ATOM 6 C LIG 1 1.454 -0.188 -1.855 0.00 0.00 +0.270 A ATOM 7 O LIG 1 0.995 0.469 -2.779 0.00 0.00 -0.266 OA ATOM 8 C LIG 1 1.956 0.778 -0.686 0.00 0.00 +0.096 A ATOM 9 C LIG 1 1.377 0.971 0.514 0.00 0.00 +0.033 A ATOM 10 C LIG 1 0.367 0.410 1.185 0.00 0.00 +0.067 A ATOM 11 C LIG 1 -0.358 -0.698 0.971 0.00 0.00 +0.196 A ENDROOT BRANCH 11 12 ATOM 12 O LIG 1 -1.507 -0.866 1.737 0.00 0.00 -0.493 OA ATOM 13 H LIG 1 -1.824 0.036 1.976 0.00 0.00 +0.294 HD ENDBRANCH 11 12 BRANCH 8 14 ATOM 14 N LIG 1 3.024 1.625 -1.050 0.00 0.00 -0.292 N ATOM 15 H LIG 1 3.172 1.575 -2.058 0.00 0.00 +0.151 HD BRANCH 14 16 ATOM 16 C LIG 1 4.316 1.518 -0.446 0.00 0.00 +0.345 C BRANCH 16 17 ATOM 17 O LIG 1 5.088 0.722 -1.308 0.00 0.00 -0.352 OA ATOM 18 H LIG 1 5.769 0.334 -0.739 0.00 0.00 +0.214 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 O LIG 1 4.880 2.807 -0.392 0.00 0.00 -0.331 OA BRANCH 19 20 ATOM 20 C LIG 1 5.746 2.962 0.724 0.00 0.00 +0.200 C BRANCH 20 21 ATOM 21 C LIG 1 6.573 4.213 0.574 0.00 0.00 -0.022 A ATOM 22 C LIG 1 7.160 4.541 -0.657 0.00 0.00 +0.006 A ATOM 23 C LIG 1 7.972 5.671 -0.778 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.212 6.481 0.331 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.648 6.159 1.563 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.834 5.029 1.685 0.00 0.00 +0.006 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 2 27 ATOM 27 O LIG 1 1.296 -3.228 1.176 0.00 0.00 -0.492 OA ATOM 28 H LIG 1 2.176 -3.013 1.530 0.00 0.00 +0.294 HD ENDBRANCH 2 27 BRANCH 3 29 ATOM 29 C LIG 1 2.977 -3.533 -1.147 0.00 0.00 +0.093 C BRANCH 29 30 ATOM 30 C LIG 1 4.332 -3.320 -0.513 0.00 0.00 -0.041 A ATOM 31 C LIG 1 4.671 -3.979 0.679 0.00 0.00 +0.004 A ATOM 32 C LIG 1 5.931 -3.804 1.253 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.869 -2.978 0.638 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.548 -2.328 -0.554 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.283 -2.491 -1.123 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 3 29 BRANCH 1 36 ATOM 36 C LIG 1 -1.214 -2.410 -0.674 0.00 0.00 +0.179 C BRANCH 36 39 ATOM 37 N LIG 1 -3.215 -0.947 -0.404 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -3.011 -1.097 0.585 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.223 -1.393 -1.258 0.00 0.00 +0.237 C ATOM 40 O LIG 1 -2.146 -0.992 -2.422 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -3.893 0.311 -0.703 0.00 0.00 +0.163 C BRANCH 41 44 ATOM 42 N LIG 1 -2.619 2.386 -1.055 0.00 0.00 -0.313 N ATOM 43 H LIG 1 -2.552 2.039 -2.007 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -3.017 1.446 -0.121 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -2.665 1.482 1.061 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -1.661 3.421 -0.705 0.00 0.00 +0.110 C BRANCH 46 48 ATOM 47 C LIG 1 -0.810 5.752 -1.036 0.00 0.00 +0.012 C ATOM 48 C LIG 1 -1.841 4.719 -1.525 0.00 0.00 -0.022 C ATOM 49 C LIG 1 -1.606 4.463 -3.023 0.00 0.00 +0.012 C ATOM 50 C LIG 1 -3.253 5.294 -1.317 0.00 0.00 +0.012 C ENDBRANCH 46 48 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 51 ATOM 51 C LIG 1 -5.335 0.381 -0.185 0.00 0.00 +0.069 C BRANCH 51 52 ATOM 52 C LIG 1 -5.521 0.165 1.287 0.00 0.00 -0.020 A ATOM 53 C LIG 1 -5.693 -1.086 1.966 0.00 0.00 +0.003 A ATOM 54 C LIG 1 -5.845 -0.807 3.326 0.00 0.00 +0.047 A ATOM 55 C LIG 1 -6.034 -1.804 4.290 0.00 0.00 +0.026 A ATOM 56 C LIG 1 -6.076 -3.129 3.850 0.00 0.00 +0.002 A ATOM 57 C LIG 1 -5.934 -3.440 2.500 0.00 0.00 +0.001 A ATOM 58 N LIG 1 -5.774 0.559 3.468 0.00 0.00 -0.360 N ATOM 59 H LIG 1 -5.855 1.052 4.348 0.00 0.00 +0.165 HD ATOM 60 C LIG 1 -5.743 -2.431 1.549 0.00 0.00 +0.010 A ATOM 61 C LIG 1 -5.593 1.154 2.251 0.00 0.00 +0.087 A ENDBRANCH 51 52 ENDBRANCH 41 51 ENDBRANCH 37 41 ENDBRANCH 36 39 BRANCH 36 62 ATOM 62 C LIG 1 -1.856 -3.544 0.147 0.00 0.00 +0.035 C BRANCH 62 63 ATOM 63 C LIG 1 -2.824 -4.384 -0.696 0.00 0.00 +0.004 C BRANCH 63 64 ATOM 64 C LIG 1 -3.371 -5.572 0.103 0.00 0.00 +0.015 C BRANCH 64 65 ATOM 65 C LIG 1 -4.314 -6.466 -0.707 0.00 0.00 +0.077 C BRANCH 65 66 ATOM 66 N LIG 1 -5.531 -5.782 -1.129 0.00 0.00 -0.330 NA ATOM 67 H LIG 1 -5.296 -5.017 -1.757 0.00 0.00 +0.118 HD ATOM 68 H LIG 1 -5.984 -5.353 -0.322 0.00 0.00 +0.118 HD ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 36 62 ENDBRANCH 1 36 TORSDOF 23