REMARK Name = BDB058529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.610 -0.552 -1.698 0.00 0.00 -0.047 A ATOM 2 C LIG 1 -0.287 -1.907 -1.849 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.046 -2.324 -1.851 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.084 -1.395 -1.726 0.00 0.00 -0.047 A ATOM 5 C LIG 1 1.762 -0.037 -1.625 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.430 0.380 -1.604 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.520 -1.853 -1.661 0.00 0.00 +0.035 C BRANCH 7 8 ATOM 8 C LIG 1 3.910 -2.423 -0.286 0.00 0.00 +0.006 C BRANCH 8 9 ATOM 9 C LIG 1 3.886 -1.414 0.876 0.00 0.00 +0.024 C BRANCH 9 10 ATOM 10 C LIG 1 5.224 -0.729 1.163 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 N LIG 1 5.782 0.021 0.067 0.00 0.00 -0.251 N ATOM 12 N LIG 1 5.136 1.078 -0.448 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 5.896 1.574 -1.416 0.00 0.00 -0.132 NA ATOM 14 C LIG 1 7.051 0.829 -1.488 0.00 0.00 +0.107 A ATOM 15 C LIG 1 6.987 -0.170 -0.534 0.00 0.00 +0.135 A BRANCH 14 16 ATOM 16 C LIG 1 8.152 1.183 -2.446 0.00 0.00 +0.155 C BRANCH 16 17 ATOM 17 C LIG 1 8.374 -0.065 -3.293 0.00 0.00 -0.021 A ATOM 18 C LIG 1 9.543 -0.842 -3.208 0.00 0.00 +0.006 A ATOM 19 C LIG 1 9.713 -1.976 -4.005 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.720 -2.352 -4.906 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.556 -1.593 -5.015 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.385 -0.459 -4.218 0.00 0.00 +0.006 A ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 N LIG 1 9.304 1.561 -1.648 0.00 0.00 -0.301 N ATOM 24 H LIG 1 9.520 0.917 -0.892 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 9.585 2.877 -1.381 0.00 0.00 +0.234 C ATOM 26 O LIG 1 9.075 3.798 -2.018 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 10.449 3.143 -0.117 0.00 0.00 +0.162 C ATOM 28 N LIG 1 11.568 2.243 0.224 0.00 0.00 -0.285 N ATOM 29 C LIG 1 12.719 2.997 0.728 0.00 0.00 +0.077 C ATOM 30 C LIG 1 14.059 2.707 0.025 0.00 0.00 +0.022 C ATOM 31 C LIG 1 14.030 2.144 -1.393 0.00 0.00 +0.002 C ATOM 32 C LIG 1 13.341 0.795 -1.629 0.00 0.00 +0.002 C ATOM 33 C LIG 1 13.386 -0.252 -0.504 0.00 0.00 +0.032 C ATOM 34 C LIG 1 12.639 0.064 0.810 0.00 0.00 +0.159 C ATOM 35 C LIG 1 12.288 4.467 0.687 0.00 0.00 +0.025 C ATOM 36 C LIG 1 11.372 0.910 0.545 0.00 0.00 +0.237 C ATOM 37 O LIG 1 10.263 0.369 0.461 0.00 0.00 -0.274 OA ATOM 38 C LIG 1 11.135 4.501 -0.297 0.00 0.00 +0.034 C BRANCH 34 39 ATOM 39 N LIG 1 12.200 -1.175 1.462 0.00 0.00 -0.303 N ATOM 40 H LIG 1 11.527 -1.694 0.912 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 11.963 -1.169 2.832 0.00 0.00 +0.230 C ATOM 42 O LIG 1 12.345 -0.225 3.525 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 11.291 -2.452 3.423 0.00 0.00 +0.137 C ATOM 44 C LIG 1 10.463 -3.239 2.401 0.00 0.00 +0.034 C BRANCH 43 45 ATOM 45 N LIG 1 10.375 -2.120 4.544 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 9.778 -2.923 4.742 0.00 0.00 +0.122 HD ATOM 47 C LIG 1 11.084 -1.791 5.777 0.00 0.00 +0.101 C ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 34 39 ENDBRANCH 25 27 ENDBRANCH 16 23 ENDBRANCH 14 16 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 48 ATOM 48 C LIG 1 -2.048 -0.090 -1.652 0.00 0.00 +0.035 C BRANCH 48 49 ATOM 49 C LIG 1 -2.909 -0.789 -0.590 0.00 0.00 +0.006 C BRANCH 49 50 ATOM 50 C LIG 1 -2.456 -0.492 0.848 0.00 0.00 +0.024 C BRANCH 50 51 ATOM 51 C LIG 1 -3.129 -1.398 1.882 0.00 0.00 +0.145 C BRANCH 51 55 ATOM 52 C LIG 1 -6.695 -1.050 1.984 0.00 0.00 +0.107 A ATOM 53 N LIG 1 -6.264 -0.312 3.067 0.00 0.00 -0.132 NA ATOM 54 N LIG 1 -4.940 -0.370 3.118 0.00 0.00 -0.065 NA ATOM 55 N LIG 1 -4.532 -1.124 2.084 0.00 0.00 -0.251 N ATOM 56 C LIG 1 -5.587 -1.602 1.369 0.00 0.00 +0.135 A BRANCH 52 57 ATOM 57 C LIG 1 -8.156 -1.120 1.672 0.00 0.00 +0.155 C BRANCH 57 58 ATOM 58 C LIG 1 -8.440 -2.320 0.787 0.00 0.00 -0.021 A ATOM 59 C LIG 1 -8.644 -3.580 1.387 0.00 0.00 +0.006 A ATOM 60 C LIG 1 -8.909 -4.715 0.615 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -8.960 -4.614 -0.771 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -8.754 -3.381 -1.387 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -8.497 -2.245 -0.614 0.00 0.00 +0.006 A ENDBRANCH 57 58 BRANCH 57 65 ATOM 64 C LIG 1 -8.145 0.979 0.264 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -8.694 0.146 1.213 0.00 0.00 -0.301 N ATOM 66 H LIG 1 -9.652 0.342 1.464 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 -7.080 0.770 -0.313 0.00 0.00 -0.274 OA BRANCH 64 78 ATOM 68 C LIG 1 -12.730 1.561 0.162 0.00 0.00 +0.159 C ATOM 69 C LIG 1 -11.263 1.710 -0.298 0.00 0.00 +0.237 C ATOM 70 O LIG 1 -10.925 1.256 -1.401 0.00 0.00 -0.274 OA ATOM 71 N LIG 1 -10.314 2.230 0.558 0.00 0.00 -0.285 N ATOM 72 C LIG 1 -10.508 3.101 1.723 0.00 0.00 +0.077 C ATOM 73 C LIG 1 -9.074 3.375 2.203 0.00 0.00 +0.025 C ATOM 74 C LIG 1 -8.278 3.414 0.908 0.00 0.00 +0.034 C ATOM 75 C LIG 1 -11.370 2.531 2.857 0.00 0.00 +0.022 C ATOM 76 C LIG 1 -12.701 3.270 3.017 0.00 0.00 +0.002 C ATOM 77 C LIG 1 -13.811 2.897 2.037 0.00 0.00 +0.002 C ATOM 78 C LIG 1 -8.916 2.305 0.075 0.00 0.00 +0.162 C ATOM 79 C LIG 1 -13.421 2.872 0.556 0.00 0.00 +0.032 C BRANCH 68 81 ATOM 80 C LIG 1 -14.601 0.218 -0.771 0.00 0.00 +0.230 C ATOM 81 N LIG 1 -13.435 0.924 -0.956 0.00 0.00 -0.303 N ATOM 82 H LIG 1 -12.856 0.704 -1.763 0.00 0.00 +0.149 HD ATOM 83 O LIG 1 -15.200 0.196 0.305 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 -15.128 -0.486 -2.042 0.00 0.00 +0.137 C ATOM 85 C LIG 1 -16.145 0.445 -2.702 0.00 0.00 +0.034 C BRANCH 84 87 ATOM 86 C LIG 1 -16.265 -2.542 -2.745 0.00 0.00 +0.101 C ATOM 87 N LIG 1 -15.663 -1.801 -1.651 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 -16.338 -1.668 -0.894 0.00 0.00 +0.122 HD ENDBRANCH 84 87 ENDBRANCH 80 84 ENDBRANCH 68 81 ENDBRANCH 64 78 ENDBRANCH 57 65 ENDBRANCH 52 57 ENDBRANCH 51 55 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 24