REMARK Name = BDB044258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.550 -1.905 -0.601 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.540 -1.712 -1.419 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.636 -0.793 -1.843 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.597 -2.790 0.256 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.747 -0.977 -0.875 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -4.138 -1.027 -0.177 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.834 -1.418 -0.002 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.583 -2.106 0.705 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -4.472 -0.223 -1.047 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -5.141 -1.711 0.772 0.00 0.00 +0.163 C BRANCH 10 12 ATOM 11 C LIG 1 -6.564 0.144 1.557 0.00 0.00 +0.234 C ATOM 12 N LIG 1 -6.403 -0.985 0.784 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -6.892 -0.938 -0.103 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 -5.741 0.499 2.396 0.00 0.00 -0.274 OA BRANCH 11 17 ATOM 15 C LIG 1 -8.636 0.732 -1.008 0.00 0.00 +0.237 C ATOM 16 N LIG 1 -8.751 0.282 0.295 0.00 0.00 -0.288 N ATOM 17 C LIG 1 -7.909 0.877 1.349 0.00 0.00 +0.162 C ATOM 18 C LIG 1 -8.761 0.747 2.611 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -9.509 -0.558 2.385 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -9.801 -0.539 0.890 0.00 0.00 +0.109 C ATOM 21 O LIG 1 -7.721 1.510 -1.308 0.00 0.00 -0.274 OA BRANCH 15 22 ATOM 22 C LIG 1 -9.694 0.378 -2.088 0.00 0.00 +0.163 C BRANCH 22 25 ATOM 23 C LIG 1 -11.628 -2.868 -2.543 0.00 0.00 +0.109 C ATOM 24 C LIG 1 -11.227 -1.443 -2.817 0.00 0.00 +0.211 C ATOM 25 N LIG 1 -10.283 -0.958 -1.942 0.00 0.00 -0.304 N ATOM 26 H LIG 1 -9.642 -1.662 -1.600 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -11.721 -0.804 -3.736 0.00 0.00 -0.276 OA ENDBRANCH 22 25 BRANCH 22 28 ATOM 28 C LIG 1 -10.674 1.565 -2.239 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 -11.601 1.808 -1.083 0.00 0.00 -0.019 A ATOM 30 C LIG 1 -11.423 2.743 -0.016 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -12.530 2.637 0.832 0.00 0.00 +0.056 A ATOM 32 C LIG 1 -12.647 3.425 1.992 0.00 0.00 +0.027 A ATOM 33 C LIG 1 -11.627 4.334 2.284 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -10.521 4.458 1.451 0.00 0.00 +0.001 A ATOM 35 N LIG 1 -13.373 1.667 0.301 0.00 0.00 -0.289 N ATOM 36 C LIG 1 -14.583 1.242 0.861 0.00 0.00 +0.348 C ATOM 37 O LIG 1 -15.211 0.334 0.327 0.00 0.00 -0.276 OA ATOM 38 C LIG 1 -10.409 3.671 0.302 0.00 0.00 +0.010 A ATOM 39 C LIG 1 -12.811 1.183 -0.863 0.00 0.00 +0.098 A ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 15 22 ENDBRANCH 11 17 ENDBRANCH 10 12 BRANCH 10 40 ATOM 40 C LIG 1 -5.339 -3.194 0.405 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -6.238 -3.466 -0.786 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -7.478 -4.095 -0.602 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -8.306 -4.367 -1.692 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.911 -4.003 -2.978 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.683 -3.377 -3.173 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -5.847 -3.119 -2.085 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 10 40 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 47 ATOM 47 C LIG 1 -1.392 0.510 -0.666 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -1.606 1.296 -1.919 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -2.862 1.629 -2.369 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -3.743 1.360 -1.933 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -2.708 2.292 -3.551 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -1.440 2.405 -3.882 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -0.744 1.814 -2.861 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 1 5 BRANCH 2 54 ATOM 54 C LIG 1 1.803 -2.396 -1.142 0.00 0.00 +0.163 C BRANCH 54 55 ATOM 55 C LIG 1 2.540 -1.659 0.000 0.00 0.00 +0.234 C ATOM 56 N LIG 1 3.488 -2.425 0.654 0.00 0.00 -0.302 N ATOM 57 H LIG 1 3.889 -3.198 0.135 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 2.302 -0.493 0.307 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 4.386 -1.806 1.637 0.00 0.00 +0.163 C BRANCH 59 60 ATOM 60 C LIG 1 5.603 -1.287 0.849 0.00 0.00 +0.234 C ATOM 61 N LIG 1 6.298 -0.270 1.451 0.00 0.00 -0.302 N ATOM 62 H LIG 1 6.017 0.084 2.365 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 5.933 -1.772 -0.234 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 7.420 0.406 0.804 0.00 0.00 +0.161 C BRANCH 64 65 ATOM 65 C LIG 1 8.336 0.934 1.929 0.00 0.00 +0.234 C ATOM 66 N LIG 1 9.673 0.985 1.610 0.00 0.00 -0.302 N ATOM 67 H LIG 1 9.916 1.060 0.627 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 7.904 1.262 3.035 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 10.652 1.576 2.522 0.00 0.00 +0.163 C BRANCH 69 70 ATOM 70 C LIG 1 10.906 3.032 2.100 0.00 0.00 +0.231 C ATOM 71 O LIG 1 10.644 3.474 0.984 0.00 0.00 -0.274 OA ATOM 72 N LIG 1 11.486 3.837 3.042 0.00 0.00 -0.328 N ATOM 73 H LIG 1 11.549 4.814 2.784 0.00 0.00 +0.145 HD ATOM 74 H LIG 1 11.344 3.647 4.026 0.00 0.00 +0.145 HD ENDBRANCH 69 70 BRANCH 69 75 ATOM 75 C LIG 1 11.956 0.765 2.583 0.00 0.00 +0.069 C BRANCH 75 76 ATOM 76 C LIG 1 12.594 0.485 1.249 0.00 0.00 -0.019 A ATOM 77 C LIG 1 13.639 1.226 0.616 0.00 0.00 +0.004 A ATOM 78 C LIG 1 13.926 0.608 -0.608 0.00 0.00 +0.056 A ATOM 79 C LIG 1 14.919 1.112 -1.469 0.00 0.00 +0.027 A ATOM 80 C LIG 1 15.629 2.253 -1.079 0.00 0.00 +0.002 A ATOM 81 C LIG 1 15.360 2.878 0.132 0.00 0.00 +0.001 A ATOM 82 N LIG 1 13.080 -0.489 -0.732 0.00 0.00 -0.289 N ATOM 83 C LIG 1 12.989 -1.407 -1.788 0.00 0.00 +0.348 C ATOM 84 O LIG 1 13.714 -1.312 -2.770 0.00 0.00 -0.276 OA ATOM 85 C LIG 1 14.373 2.375 0.984 0.00 0.00 +0.010 A ATOM 86 C LIG 1 12.289 -0.560 0.401 0.00 0.00 +0.098 A ENDBRANCH 75 76 ENDBRANCH 69 75 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 87 ATOM 87 C LIG 1 6.915 1.492 -0.173 0.00 0.00 +0.012 C ATOM 88 C LIG 1 6.302 2.701 0.539 0.00 0.00 +0.009 C ATOM 89 C LIG 1 7.999 1.949 -1.149 0.00 0.00 +0.009 C ENDBRANCH 64 87 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 90 ATOM 90 C LIG 1 4.817 -2.837 2.689 0.00 0.00 +0.067 C BRANCH 90 91 ATOM 91 C LIG 1 5.477 -2.226 3.901 0.00 0.00 -0.045 A ATOM 92 C LIG 1 4.719 -1.495 4.826 0.00 0.00 +0.004 A ATOM 93 C LIG 1 5.329 -0.894 5.927 0.00 0.00 +0.000 A ATOM 94 C LIG 1 6.704 -1.016 6.113 0.00 0.00 +0.000 A ATOM 95 C LIG 1 7.468 -1.743 5.202 0.00 0.00 +0.000 A ATOM 96 C LIG 1 6.858 -2.349 4.102 0.00 0.00 +0.004 A ENDBRANCH 90 91 ENDBRANCH 59 90 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 97 ATOM 97 C LIG 1 2.682 -2.538 -2.400 0.00 0.00 +0.067 C BRANCH 97 98 ATOM 98 C LIG 1 2.847 -1.269 -3.207 0.00 0.00 -0.045 A ATOM 99 C LIG 1 3.856 -0.347 -2.899 0.00 0.00 +0.004 A ATOM 100 C LIG 1 3.974 0.844 -3.620 0.00 0.00 +0.000 A ATOM 101 C LIG 1 3.085 1.123 -4.656 0.00 0.00 +0.000 A ATOM 102 C LIG 1 2.080 0.213 -4.975 0.00 0.00 +0.000 A ATOM 103 C LIG 1 1.962 -0.978 -4.257 0.00 0.00 +0.004 A ENDBRANCH 97 98 ENDBRANCH 54 97 ENDBRANCH 2 54 TORSDOF 28