REMARK Name = BDB042259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.487 -1.052 -1.264 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.131 -2.374 -1.026 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.069 -2.686 -0.377 0.00 0.00 +0.049 A ATOM 4 C LIG 1 0.925 -1.680 0.061 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.561 -0.359 -0.162 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.646 -0.042 -0.816 0.00 0.00 +0.049 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 2.045 -2.117 0.702 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 3.144 -1.223 0.914 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 4.110 -1.260 -0.285 0.00 0.00 +0.170 C ATOM 10 O LIG 1 3.518 -0.576 -1.400 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 4.469 -0.145 -2.382 0.00 0.00 +0.175 C ATOM 12 C LIG 1 5.828 -0.851 -2.297 0.00 0.00 +0.112 C ATOM 13 N LIG 1 6.474 -0.599 -0.995 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 5.464 -0.621 0.094 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 7.608 -1.510 -0.737 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 9.041 -0.927 -0.976 0.00 0.00 +0.085 C ATOM 17 N LIG 1 9.390 0.321 -0.269 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 8.898 1.532 -0.934 0.00 0.00 +0.103 C ATOM 19 C LIG 1 8.968 1.501 -2.489 0.00 0.00 +0.065 C ATOM 20 C LIG 1 9.432 2.860 -3.026 0.00 0.00 +0.025 C ATOM 21 N LIG 1 9.856 0.445 -2.999 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 9.853 0.448 -4.016 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 9.386 -0.859 -2.507 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 9.146 0.360 1.167 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 9.986 -0.653 1.970 0.00 0.00 +0.234 C ATOM 26 N LIG 1 11.200 -0.182 2.436 0.00 0.00 -0.268 N ATOM 27 C LIG 1 12.160 0.563 1.797 0.00 0.00 +0.057 A ATOM 28 C LIG 1 13.057 1.047 2.664 0.00 0.00 +0.048 A ATOM 29 N LIG 1 14.116 1.798 2.239 0.00 0.00 -0.324 N ATOM 30 H LIG 1 14.761 2.205 2.908 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 14.372 2.042 0.909 0.00 0.00 +0.253 A ATOM 32 C LIG 1 13.452 1.381 -0.076 0.00 0.00 +0.023 A ATOM 33 O LIG 1 15.315 2.737 0.555 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 12.752 0.663 4.087 0.00 0.00 +0.023 C ATOM 35 C LIG 1 12.222 1.875 4.864 0.00 0.00 +0.019 C ATOM 36 C LIG 1 13.954 0.051 4.821 0.00 0.00 +0.019 C ATOM 37 C LIG 1 12.373 0.718 0.384 0.00 0.00 +0.034 A ATOM 38 C LIG 1 11.625 -0.394 3.843 0.00 0.00 +0.126 C ATOM 39 O LIG 1 9.519 -1.743 2.300 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 13.809 1.437 -1.531 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 14.776 0.329 -1.907 0.00 0.00 -0.043 A ATOM 42 C LIG 1 16.160 0.574 -1.893 0.00 0.00 +0.007 A ATOM 43 C LIG 1 17.064 -0.447 -2.188 0.00 0.00 +0.038 A ATOM 44 C LIG 1 16.590 -1.722 -2.478 0.00 0.00 +0.123 A ATOM 45 F LIG 1 17.460 -2.708 -2.730 0.00 0.00 -0.205 F ATOM 46 C LIG 1 15.223 -1.988 -2.496 0.00 0.00 +0.038 A ATOM 47 C LIG 1 14.315 -0.963 -2.207 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 48 ATOM 48 O LIG 1 -2.671 -0.895 -1.918 0.00 0.00 -0.489 OA BRANCH 48 49 ATOM 49 C LIG 1 -3.057 0.414 -2.334 0.00 0.00 +0.261 C BRANCH 49 52 ATOM 50 N LIG 1 -6.167 0.832 -0.047 0.00 0.00 -0.296 NA ATOM 51 C LIG 1 -5.211 0.221 -1.000 0.00 0.00 +0.119 C ATOM 52 C LIG 1 -3.969 1.093 -1.301 0.00 0.00 +0.170 C ATOM 53 O LIG 1 -4.326 2.392 -1.798 0.00 0.00 -0.371 OA ATOM 54 C LIG 1 -5.513 2.930 -1.202 0.00 0.00 +0.175 C ATOM 55 C LIG 1 -5.905 2.272 0.125 0.00 0.00 +0.112 C BRANCH 50 56 ATOM 56 C LIG 1 -6.230 0.126 1.248 0.00 0.00 +0.104 C BRANCH 56 62 ATOM 57 C LIG 1 -9.584 -4.070 1.550 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -8.892 -3.060 2.474 0.00 0.00 +0.065 C ATOM 59 N LIG 1 -7.437 -3.326 2.458 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 -7.206 -3.835 1.603 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 -6.679 -2.068 2.447 0.00 0.00 +0.101 C ATOM 62 C LIG 1 -7.063 -1.195 1.215 0.00 0.00 +0.085 C ATOM 63 N LIG 1 -8.507 -0.878 1.159 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 -9.320 -1.602 2.136 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 -9.038 -0.833 -0.208 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 -10.273 0.081 -0.310 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -11.429 -0.477 -0.852 0.00 0.00 -0.268 N ATOM 68 C LIG 1 -12.638 0.161 -1.019 0.00 0.00 +0.057 A ATOM 69 C LIG 1 -13.561 -0.647 -1.544 0.00 0.00 +0.048 A ATOM 70 N LIG 1 -14.831 -0.217 -1.806 0.00 0.00 -0.324 N ATOM 71 H LIG 1 -15.515 -0.828 -2.239 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 -15.257 1.063 -1.527 0.00 0.00 +0.253 A ATOM 73 C LIG 1 -14.242 1.975 -0.886 0.00 0.00 +0.023 A ATOM 74 O LIG 1 -16.393 1.426 -1.799 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 -13.040 -2.025 -1.817 0.00 0.00 +0.023 C ATOM 76 C LIG 1 -13.084 -2.358 -3.310 0.00 0.00 +0.019 C ATOM 77 C LIG 1 -13.810 -3.084 -1.018 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -12.992 1.518 -0.686 0.00 0.00 +0.034 A ATOM 79 C LIG 1 -11.578 -1.879 -1.310 0.00 0.00 +0.126 C ATOM 80 O LIG 1 -10.217 1.252 0.090 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 -14.670 3.375 -0.550 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 -15.283 3.496 0.825 0.00 0.00 -0.043 A ATOM 83 C LIG 1 -16.671 3.410 0.988 0.00 0.00 +0.007 A ATOM 84 C LIG 1 -17.241 3.496 2.255 0.00 0.00 +0.038 A ATOM 85 C LIG 1 -16.421 3.687 3.361 0.00 0.00 +0.123 A ATOM 86 F LIG 1 -16.976 3.780 4.577 0.00 0.00 -0.205 F ATOM 87 C LIG 1 -15.039 3.770 3.226 0.00 0.00 +0.038 A ATOM 88 C LIG 1 -14.469 3.669 1.959 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 56 62 ENDBRANCH 50 56 ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18