REMARK Name = BDB015307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.961 0.905 1.410 0.00 0.00 +0.087 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.052 -0.125 0.699 0.00 0.00 +0.221 C ATOM 3 N LIG 1 1.257 0.316 0.572 0.00 0.00 -0.285 N ATOM 4 H LIG 1 1.425 1.304 0.720 0.00 0.00 +0.155 HD ATOM 5 O LIG 1 -0.470 -1.218 0.340 0.00 0.00 -0.275 OA BRANCH 3 6 ATOM 6 C LIG 1 2.400 -0.477 0.331 0.00 0.00 +0.034 A ATOM 7 C LIG 1 3.646 0.168 0.374 0.00 0.00 +0.028 A ATOM 8 C LIG 1 4.846 -0.560 0.298 0.00 0.00 -0.025 A ATOM 9 C LIG 1 6.169 0.179 0.451 0.00 0.00 +0.144 C ATOM 10 N LIG 1 7.319 -0.691 0.201 0.00 0.00 -0.284 N ATOM 11 C LIG 1 7.170 -1.995 0.885 0.00 0.00 +0.167 C ATOM 12 C LIG 1 6.062 -2.798 0.200 0.00 0.00 +0.067 C ATOM 13 C LIG 1 8.047 -0.675 -0.989 0.00 0.00 +0.237 C ATOM 14 O LIG 1 8.754 -1.640 -1.303 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 4.793 -1.965 0.177 0.00 0.00 -0.040 A ATOM 16 C LIG 1 3.552 -2.597 0.055 0.00 0.00 +0.006 A ATOM 17 C LIG 1 2.367 -1.857 0.140 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 18 C LIG 1 8.442 -2.811 1.194 0.00 0.00 +0.234 C ATOM 19 N LIG 1 9.513 -2.034 1.583 0.00 0.00 -0.307 N ATOM 20 H LIG 1 9.490 -1.057 1.323 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 8.444 -4.037 1.268 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 10.798 -2.611 1.933 0.00 0.00 +0.103 C ATOM 23 C LIG 1 11.546 -1.624 2.814 0.00 0.00 -0.024 A ATOM 24 C LIG 1 12.698 -0.948 2.364 0.00 0.00 -0.042 A ATOM 25 C LIG 1 13.332 -0.026 3.212 0.00 0.00 +0.004 A ATOM 26 C LIG 1 12.817 0.246 4.480 0.00 0.00 +0.000 A ATOM 27 C LIG 1 11.672 -0.410 4.922 0.00 0.00 +0.000 A ATOM 28 C LIG 1 13.295 -1.229 1.007 0.00 0.00 +0.035 C ATOM 29 C LIG 1 12.277 -1.823 0.037 0.00 0.00 +0.007 C ATOM 30 C LIG 1 11.044 -1.341 4.098 0.00 0.00 +0.006 A ATOM 31 C LIG 1 11.586 -3.022 0.679 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 11 18 BRANCH 13 32 ATOM 32 C LIG 1 8.127 0.614 -1.847 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 9.542 0.999 -1.798 0.00 0.00 -0.302 N ATOM 34 H LIG 1 10.212 0.269 -2.006 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 9.963 2.117 -1.106 0.00 0.00 +0.230 C ATOM 36 O LIG 1 9.181 2.942 -0.632 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 11.493 2.273 -1.010 0.00 0.00 +0.137 C ATOM 38 C LIG 1 11.876 2.343 0.465 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 11.934 3.516 -1.670 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 11.361 4.284 -1.308 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 11.789 3.455 -3.121 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 7.615 0.427 -3.308 0.00 0.00 -0.011 C ATOM 43 C LIG 1 8.434 -0.590 -4.128 0.00 0.00 +0.013 C ATOM 44 C LIG 1 7.682 1.786 -4.042 0.00 0.00 +0.013 C ATOM 45 C LIG 1 6.143 -0.026 -3.291 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 13 32 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -2.474 0.512 1.376 0.00 0.00 +0.087 C BRANCH 46 49 ATOM 47 N LIG 1 -4.063 -0.442 -0.285 0.00 0.00 -0.311 N ATOM 48 H LIG 1 -4.656 -0.656 0.498 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -2.932 0.318 -0.083 0.00 0.00 +0.217 C ATOM 50 O LIG 1 -2.369 0.901 -1.009 0.00 0.00 -0.275 OA BRANCH 47 58 ATOM 51 C LIG 1 -6.851 -1.651 -1.770 0.00 0.00 +0.147 C ATOM 52 N LIG 1 -6.962 -0.203 -1.634 0.00 0.00 -0.274 N ATOM 53 C LIG 1 -8.149 0.383 -2.059 0.00 0.00 +0.303 C ATOM 54 N LIG 1 -8.156 1.748 -1.964 0.00 0.00 -0.292 N ATOM 55 H LIG 1 -7.590 2.118 -1.216 0.00 0.00 +0.151 HD ATOM 56 O LIG 1 -9.105 -0.280 -2.448 0.00 0.00 -0.253 OA ATOM 57 C LIG 1 -5.682 0.430 -1.944 0.00 0.00 +0.132 C ATOM 58 C LIG 1 -4.619 -0.619 -1.623 0.00 0.00 +0.092 C ATOM 59 C LIG 1 -5.345 -1.959 -1.764 0.00 0.00 +0.054 C BRANCH 54 60 ATOM 60 C LIG 1 -9.376 2.504 -2.234 0.00 0.00 +0.105 C ATOM 61 C LIG 1 -9.095 3.982 -2.454 0.00 0.00 -0.024 A ATOM 62 C LIG 1 -10.186 4.872 -2.406 0.00 0.00 -0.042 A ATOM 63 C LIG 1 -9.993 6.239 -2.643 0.00 0.00 +0.004 A ATOM 64 C LIG 1 -8.719 6.728 -2.931 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -7.639 5.853 -3.001 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -11.562 4.316 -2.155 0.00 0.00 +0.035 C ATOM 67 C LIG 1 -11.542 3.303 -1.019 0.00 0.00 +0.007 C ATOM 68 C LIG 1 -7.825 4.487 -2.774 0.00 0.00 +0.006 A ATOM 69 C LIG 1 -10.386 2.297 -1.083 0.00 0.00 +0.027 C ENDBRANCH 54 60 BRANCH 51 70 ATOM 70 C LIG 1 -7.600 -2.568 -0.783 0.00 0.00 +0.174 C ATOM 71 O LIG 1 -7.456 -3.799 -0.875 0.00 0.00 -0.293 OA BRANCH 70 72 ATOM 72 C LIG 1 -8.597 -1.991 0.242 0.00 0.00 +0.146 C BRANCH 72 73 ATOM 73 C LIG 1 -8.133 -2.126 1.726 0.00 0.00 -0.012 C ATOM 74 C LIG 1 -6.771 -1.441 1.905 0.00 0.00 +0.013 C ATOM 75 C LIG 1 -8.006 -3.592 2.191 0.00 0.00 +0.013 C ATOM 76 C LIG 1 -9.134 -1.416 2.663 0.00 0.00 +0.013 C ENDBRANCH 72 73 BRANCH 72 78 ATOM 77 C LIG 1 -11.069 -2.087 -0.077 0.00 0.00 +0.230 C ATOM 78 N LIG 1 -9.844 -2.714 -0.018 0.00 0.00 -0.304 N ATOM 79 H LIG 1 -9.754 -3.686 -0.293 0.00 0.00 +0.149 HD ATOM 80 O LIG 1 -11.226 -0.925 0.302 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 C LIG 1 -12.249 -2.974 -0.558 0.00 0.00 +0.137 C ATOM 82 C LIG 1 -11.922 -3.800 -1.803 0.00 0.00 +0.034 C BRANCH 81 84 ATOM 83 C LIG 1 -13.466 -1.304 -1.909 0.00 0.00 +0.101 C ATOM 84 N LIG 1 -13.478 -2.155 -0.721 0.00 0.00 -0.309 NA ATOM 85 H LIG 1 -13.521 -1.536 0.094 0.00 0.00 +0.122 HD ENDBRANCH 81 84 ENDBRANCH 77 81 ENDBRANCH 72 78 ENDBRANCH 70 72 ENDBRANCH 51 70 ENDBRANCH 47 58 ENDBRANCH 46 49 BRANCH 46 86 ATOM 86 C LIG 1 -2.937 -0.551 2.407 0.00 0.00 +0.022 C BRANCH 86 87 ATOM 87 C LIG 1 -2.393 -1.972 2.257 0.00 0.00 +0.114 C BRANCH 87 88 ATOM 88 C LIG 1 -3.038 -2.934 3.231 0.00 0.00 +0.390 C ATOM 89 F LIG 1 -4.370 -3.011 3.025 0.00 0.00 -0.171 F ATOM 90 F LIG 1 -2.840 -2.534 4.505 0.00 0.00 -0.171 F ATOM 91 F LIG 1 -2.528 -4.176 3.102 0.00 0.00 -0.171 F ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 46 86 ENDBRANCH 1 46 BRANCH 1 92 ATOM 92 C LIG 1 -0.421 1.191 2.834 0.00 0.00 +0.022 C BRANCH 92 93 ATOM 93 C LIG 1 -1.109 2.317 3.616 0.00 0.00 +0.114 C BRANCH 93 94 ATOM 94 C LIG 1 -1.001 3.680 2.962 0.00 0.00 +0.390 C ATOM 95 F LIG 1 -1.452 4.643 3.792 0.00 0.00 -0.171 F ATOM 96 F LIG 1 -1.734 3.738 1.831 0.00 0.00 -0.171 F ATOM 97 F LIG 1 0.279 3.966 2.644 0.00 0.00 -0.171 F ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 1 92 TORSDOF 25