REMARK Name = BDB006024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.444 0.064 -4.213 0.00 0.00 +0.020 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.764 -1.387 -3.834 0.00 0.00 +0.020 C BRANCH 2 3 ATOM 3 C LIG 1 2.265 -1.634 -3.695 0.00 0.00 +0.106 C BRANCH 3 4 ATOM 4 N LIG 1 2.885 -0.789 -2.697 0.00 0.00 -0.299 N ATOM 5 H LIG 1 3.607 -0.175 -3.060 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 2.985 -1.175 -1.389 0.00 0.00 +0.302 C ATOM 7 N LIG 1 3.678 -0.299 -0.550 0.00 0.00 -0.283 N ATOM 8 C LIG 1 3.986 1.101 -0.912 0.00 0.00 +0.141 C ATOM 9 C LIG 1 5.467 1.376 -1.234 0.00 0.00 +0.176 C ATOM 10 C LIG 1 6.317 2.123 -0.188 0.00 0.00 +0.238 C ATOM 11 O LIG 1 7.231 2.856 -0.594 0.00 0.00 -0.273 OA ATOM 12 N LIG 1 6.222 1.886 1.166 0.00 0.00 -0.285 N ATOM 13 C LIG 1 5.222 1.117 1.917 0.00 0.00 +0.078 C ATOM 14 C LIG 1 5.678 1.275 3.375 0.00 0.00 +0.025 C ATOM 15 C LIG 1 6.206 2.700 3.412 0.00 0.00 +0.034 C ATOM 16 C LIG 1 5.109 -0.358 1.534 0.00 0.00 +0.041 C ATOM 17 C LIG 1 6.925 2.833 2.067 0.00 0.00 +0.162 C ATOM 18 C LIG 1 3.780 -0.688 0.854 0.00 0.00 +0.111 C ATOM 19 O LIG 1 2.498 -2.229 -0.989 0.00 0.00 -0.253 OA BRANCH 9 20 ATOM 20 N LIG 1 6.217 0.229 -1.752 0.00 0.00 -0.301 N ATOM 21 H LIG 1 6.816 -0.273 -1.113 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 6.036 -0.224 -3.033 0.00 0.00 +0.230 C ATOM 23 O LIG 1 5.226 0.319 -3.792 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 6.843 -1.465 -3.488 0.00 0.00 +0.137 C ATOM 25 C LIG 1 7.840 -2.027 -2.482 0.00 0.00 +0.034 C BRANCH 24 26 ATOM 26 N LIG 1 7.457 -1.199 -4.811 0.00 0.00 -0.309 NA ATOM 27 H LIG 1 6.715 -0.829 -5.412 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 8.534 -0.214 -4.770 0.00 0.00 +0.101 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 9 20 BRANCH 17 29 ATOM 29 C LIG 1 8.436 2.577 2.257 0.00 0.00 +0.234 C ATOM 30 N LIG 1 8.868 1.321 1.891 0.00 0.00 -0.303 N ATOM 31 H LIG 1 8.308 0.862 1.189 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 9.159 3.405 2.807 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 10.277 0.965 1.965 0.00 0.00 +0.134 C BRANCH 33 34 ATOM 34 C LIG 1 10.589 -0.096 0.911 0.00 0.00 -0.023 A ATOM 35 C LIG 1 11.122 0.299 -0.327 0.00 0.00 +0.006 A ATOM 36 C LIG 1 11.440 -0.648 -1.302 0.00 0.00 +0.000 A ATOM 37 C LIG 1 11.216 -2.001 -1.062 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.654 -2.408 0.146 0.00 0.00 +0.000 A ATOM 39 C LIG 1 10.336 -1.462 1.124 0.00 0.00 +0.006 A ENDBRANCH 33 34 BRANCH 33 40 ATOM 40 C LIG 1 10.729 0.564 3.370 0.00 0.00 -0.023 A ATOM 41 C LIG 1 12.101 0.598 3.684 0.00 0.00 +0.006 A ATOM 42 C LIG 1 12.558 0.212 4.947 0.00 0.00 +0.000 A ATOM 43 C LIG 1 11.651 -0.209 5.918 0.00 0.00 +0.000 A ATOM 44 C LIG 1 10.290 -0.250 5.625 0.00 0.00 +0.000 A ATOM 45 C LIG 1 9.832 0.129 4.361 0.00 0.00 +0.006 A ENDBRANCH 33 40 ENDBRANCH 30 33 ENDBRANCH 17 29 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -0.962 0.230 -4.789 0.00 0.00 +0.106 C BRANCH 46 58 ATOM 47 C LIG 1 -4.996 0.296 -0.015 0.00 0.00 +0.176 C ATOM 48 C LIG 1 -6.422 -0.140 -0.465 0.00 0.00 +0.238 C ATOM 49 O LIG 1 -7.061 -0.931 0.249 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 -7.026 0.342 -1.601 0.00 0.00 -0.285 N ATOM 51 C LIG 1 -6.431 0.969 -2.778 0.00 0.00 +0.078 C ATOM 52 C LIG 1 -7.643 1.440 -3.600 0.00 0.00 +0.025 C ATOM 53 C LIG 1 -8.724 0.418 -3.265 0.00 0.00 +0.034 C ATOM 54 C LIG 1 -5.572 -0.010 -3.597 0.00 0.00 +0.041 C ATOM 55 C LIG 1 -4.521 -0.792 -2.809 0.00 0.00 +0.111 C ATOM 56 N LIG 1 -3.532 0.058 -2.146 0.00 0.00 -0.283 N ATOM 57 C LIG 1 -2.445 0.585 -2.859 0.00 0.00 +0.302 C ATOM 58 N LIG 1 -2.022 -0.203 -3.900 0.00 0.00 -0.299 N ATOM 59 H LIG 1 -2.053 -1.190 -3.701 0.00 0.00 +0.150 HD ATOM 60 O LIG 1 -1.929 1.666 -2.594 0.00 0.00 -0.253 OA ATOM 61 C LIG 1 -8.459 0.105 -1.794 0.00 0.00 +0.162 C ATOM 62 C LIG 1 -3.959 0.866 -0.990 0.00 0.00 +0.141 C BRANCH 47 64 ATOM 63 C LIG 1 -4.190 -0.795 2.079 0.00 0.00 +0.230 C ATOM 64 N LIG 1 -4.426 -0.851 0.715 0.00 0.00 -0.301 N ATOM 65 H LIG 1 -4.542 -1.760 0.289 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -4.213 0.268 2.694 0.00 0.00 -0.274 OA BRANCH 63 67 ATOM 67 C LIG 1 -3.871 -2.182 2.709 0.00 0.00 +0.137 C ATOM 68 C LIG 1 -5.055 -3.142 2.581 0.00 0.00 +0.034 C BRANCH 67 70 ATOM 69 C LIG 1 -4.359 -1.710 5.083 0.00 0.00 +0.101 C ATOM 70 N LIG 1 -3.353 -2.075 4.092 0.00 0.00 -0.309 NA ATOM 71 H LIG 1 -2.939 -2.964 4.362 0.00 0.00 +0.122 HD ENDBRANCH 67 70 ENDBRANCH 63 67 ENDBRANCH 47 64 BRANCH 61 72 ATOM 72 C LIG 1 -9.289 1.053 -0.901 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -10.484 0.507 -0.477 0.00 0.00 -0.303 N ATOM 74 H LIG 1 -10.515 -0.500 -0.399 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 -8.951 2.212 -0.666 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 -11.338 1.219 0.464 0.00 0.00 +0.134 C BRANCH 76 77 ATOM 77 C LIG 1 -12.827 1.033 0.159 0.00 0.00 -0.023 A ATOM 78 C LIG 1 -13.777 1.670 0.981 0.00 0.00 +0.006 A ATOM 79 C LIG 1 -15.145 1.537 0.734 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -15.589 0.772 -0.342 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -14.666 0.151 -1.178 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -13.296 0.285 -0.934 0.00 0.00 +0.006 A ENDBRANCH 76 77 BRANCH 76 83 ATOM 83 C LIG 1 -10.938 0.806 1.879 0.00 0.00 -0.023 A ATOM 84 C LIG 1 -11.424 -0.367 2.481 0.00 0.00 +0.006 A ATOM 85 C LIG 1 -11.009 -0.733 3.762 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -10.088 0.057 4.451 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -9.587 1.215 3.864 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -10.006 1.586 2.586 0.00 0.00 +0.006 A ENDBRANCH 76 83 ENDBRANCH 73 76 ENDBRANCH 61 72 ENDBRANCH 46 58 ENDBRANCH 1 46 TORSDOF 19