REMARK Name = BDB060242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.612 0.046 -0.563 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.660 -0.934 0.446 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.931 0.162 0.069 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -2.160 1.088 0.426 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.299 -2.088 0.211 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.964 -0.644 1.210 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -6.194 -1.741 1.213 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.834 -1.807 1.032 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.408 -2.605 0.570 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -6.732 -0.769 1.740 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -6.987 -3.015 0.810 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 -9.159 -1.939 0.254 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -8.419 -2.792 1.055 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -8.677 -2.776 2.034 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -8.713 -1.373 -0.742 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -10.628 -1.763 0.687 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 -12.413 -0.099 0.181 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -11.213 -0.695 -0.120 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -10.630 -0.325 -0.873 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -13.134 -0.507 1.093 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -12.757 1.140 -0.678 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 -16.529 1.080 -0.997 0.00 0.00 +0.109 C ATOM 23 C LIG 1 -15.093 0.884 -1.400 0.00 0.00 +0.211 C ATOM 24 N LIG 1 -14.181 1.411 -0.514 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -14.494 1.506 0.444 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -14.776 0.329 -2.449 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 -11.911 2.334 -0.214 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 -12.135 3.630 -1.017 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -11.339 4.774 -0.383 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -11.736 3.472 -2.486 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 C LIG 1 -11.410 -3.074 0.614 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 -11.437 -3.633 -0.786 0.00 0.00 +0.307 C ATOM 33 O LIG 1 -10.435 -3.834 -1.463 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -12.672 -3.950 -1.231 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -13.409 -3.711 -0.633 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 -6.676 -3.532 -0.602 0.00 0.00 +0.043 C BRANCH 36 37 ATOM 37 C LIG 1 -7.373 -4.856 -0.918 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C LIG 1 -7.382 -5.081 -2.407 0.00 0.00 +0.305 C ATOM 39 O LIG 1 -6.418 -5.529 -3.015 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -8.511 -4.676 -3.022 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -9.194 -4.273 -2.432 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 42 ATOM 42 C LIG 1 -3.686 -0.319 2.683 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 -3.009 -1.463 3.446 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 -2.841 -1.144 4.914 0.00 0.00 +0.305 C ATOM 45 O LIG 1 -3.274 -0.151 5.475 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -2.148 -2.108 5.568 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -1.849 -2.839 4.994 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C LIG 1 0.218 1.269 -0.120 0.00 0.00 +0.236 C ATOM 49 N LIG 1 1.561 1.199 -0.414 0.00 0.00 -0.305 N ATOM 50 H LIG 1 1.955 0.339 -0.778 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -0.302 2.233 0.443 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 2.490 2.250 -0.030 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 3.684 1.628 0.695 0.00 0.00 +0.231 C ATOM 54 N LIG 1 4.801 1.469 -0.089 0.00 0.00 -0.303 N ATOM 55 H LIG 1 4.842 1.859 -1.028 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 3.610 1.202 1.843 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 6.061 0.916 0.426 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C LIG 1 7.156 1.374 -0.558 0.00 0.00 +0.234 C ATOM 59 N LIG 1 8.431 1.366 -0.058 0.00 0.00 -0.302 N ATOM 60 H LIG 1 8.584 1.196 0.938 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 6.895 1.703 -1.715 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 9.599 1.742 -0.852 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 10.796 0.867 -0.415 0.00 0.00 +0.234 C ATOM 64 N LIG 1 11.967 1.091 -1.101 0.00 0.00 -0.302 N ATOM 65 H LIG 1 12.038 1.838 -1.785 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 10.706 -0.006 0.452 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 13.224 0.439 -0.735 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 14.330 1.452 -1.084 0.00 0.00 +0.231 C ATOM 69 O LIG 1 14.153 2.389 -1.864 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 15.545 1.261 -0.497 0.00 0.00 -0.328 N ATOM 71 H LIG 1 15.655 0.685 0.328 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 16.245 1.974 -0.668 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 13.374 -0.882 -1.502 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 14.509 -1.815 -1.034 0.00 0.00 -0.015 C ATOM 75 C LIG 1 14.560 -3.057 -1.931 0.00 0.00 +0.007 C ATOM 76 C LIG 1 14.349 -2.246 0.424 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 9.877 3.255 -0.785 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 10.406 3.752 0.542 0.00 0.00 -0.045 A ATOM 79 C LIG 1 11.764 4.071 0.691 0.00 0.00 +0.004 A ATOM 80 C LIG 1 12.259 4.513 1.919 0.00 0.00 +0.000 A ATOM 81 C LIG 1 11.404 4.639 3.011 0.00 0.00 +0.000 A ATOM 82 C LIG 1 10.053 4.332 2.875 0.00 0.00 +0.000 A ATOM 83 C LIG 1 9.555 3.898 1.646 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 5.962 -0.616 0.552 0.00 0.00 +0.041 C BRANCH 84 85 ATOM 85 C LIG 1 7.249 -1.403 0.812 0.00 0.00 +0.098 C BRANCH 85 86 ATOM 86 C LIG 1 8.017 -0.961 2.037 0.00 0.00 +0.211 C ATOM 87 O LIG 1 7.845 0.108 2.612 0.00 0.00 -0.276 OA ATOM 88 N LIG 1 8.999 -1.819 2.434 0.00 0.00 -0.329 N ATOM 89 H LIG 1 9.619 -1.428 3.133 0.00 0.00 +0.145 HD ATOM 90 H LIG 1 9.468 -2.366 1.723 0.00 0.00 +0.145 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 91 ATOM 91 C LIG 1 -0.689 -0.020 -2.105 0.00 0.00 +0.141 C ATOM 92 C LIG 1 -1.175 -1.364 -2.631 0.00 0.00 +0.040 C BRANCH 91 93 ATOM 93 O LIG 1 -1.553 0.998 -2.620 0.00 0.00 -0.390 OA ATOM 94 H LIG 1 -2.421 0.877 -2.196 0.00 0.00 +0.210 HD ENDBRANCH 91 93 ENDBRANCH 1 91 TORSDOF 40