REMARK Name = BDB064858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.021 -0.831 1.104 0.00 0.00 +0.088 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.402 -0.460 0.511 0.00 0.00 +0.003 C ATOM 3 C LIG 1 -2.367 -1.663 0.605 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -2.955 -2.102 -0.736 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -3.526 -0.944 -1.575 0.00 0.00 +0.107 C ATOM 6 C LIG 1 -2.670 0.331 -1.520 0.00 0.00 +0.027 C ATOM 7 C LIG 1 -1.288 0.088 -0.921 0.00 0.00 +0.007 C BRANCH 5 8 ATOM 8 N LIG 1 -4.924 -0.651 -1.259 0.00 0.00 -0.267 N ATOM 9 N LIG 1 -5.296 -0.425 0.022 0.00 0.00 -0.171 NA ATOM 10 C LIG 1 -6.609 -0.154 -0.043 0.00 0.00 +0.093 A ATOM 11 C LIG 1 -7.041 -0.213 -1.404 0.00 0.00 +0.022 A ATOM 12 C LIG 1 -8.324 0.009 -1.888 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -9.239 0.328 -0.853 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -8.854 0.407 0.563 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -7.513 0.152 0.984 0.00 0.00 +0.038 A ATOM 16 C LIG 1 -5.948 -0.532 -2.160 0.00 0.00 +0.117 A BRANCH 13 17 ATOM 17 N LIG 1 -10.591 0.596 -1.174 0.00 0.00 -0.280 N ATOM 18 H LIG 1 -11.191 0.898 -0.399 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -11.239 0.524 -2.393 0.00 0.00 +0.267 C ATOM 20 O LIG 1 -10.764 0.189 -3.472 0.00 0.00 -0.268 OA BRANCH 19 21 ATOM 21 C LIG 1 -12.689 0.907 -2.308 0.00 0.00 +0.126 A ATOM 22 N LIG 1 -13.152 1.227 -1.067 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 -14.463 1.582 -0.949 0.00 0.00 +0.144 A ATOM 24 C LIG 1 -15.308 1.632 -2.061 0.00 0.00 +0.032 A ATOM 25 C LIG 1 -14.809 1.300 -3.320 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -13.476 0.929 -3.450 0.00 0.00 +0.033 A BRANCH 23 27 ATOM 27 C LIG 1 -15.002 1.966 0.425 0.00 0.00 +0.434 C ATOM 28 F LIG 1 -16.369 1.988 0.476 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -14.605 3.212 0.815 0.00 0.00 -0.164 F ATOM 30 F LIG 1 -14.618 1.113 1.418 0.00 0.00 -0.164 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 13 17 BRANCH 14 31 ATOM 31 C LIG 1 -9.900 0.708 1.659 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -9.332 1.271 2.974 0.00 0.00 +0.046 C ATOM 33 C LIG 1 -10.712 -0.557 1.969 0.00 0.00 +0.046 C BRANCH 31 34 ATOM 34 O LIG 1 -10.811 1.711 1.187 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -10.269 2.481 0.933 0.00 0.00 +0.211 HD ENDBRANCH 31 34 ENDBRANCH 14 31 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 37 ATOM 36 C LIG 1 0.648 1.323 2.004 0.00 0.00 +0.105 C ATOM 37 N LIG 1 0.972 0.259 1.047 0.00 0.00 -0.302 NA BRANCH 37 38 ATOM 38 C LIG 1 2.368 -0.201 1.214 0.00 0.00 +0.056 C ATOM 39 C LIG 1 2.889 -0.840 -0.098 0.00 0.00 +0.019 C ATOM 40 C LIG 1 3.996 -1.875 0.126 0.00 0.00 +0.008 C ATOM 41 C LIG 1 4.901 -1.448 1.279 0.00 0.00 -0.026 C ATOM 42 C LIG 1 6.239 -2.257 1.377 0.00 0.00 +0.029 C ATOM 43 C LIG 1 6.970 -0.927 1.609 0.00 0.00 +0.071 C ATOM 44 C LIG 1 5.786 -0.188 0.970 0.00 0.00 +0.029 C ATOM 45 C LIG 1 4.136 -1.389 2.616 0.00 0.00 +0.008 C ATOM 46 C LIG 1 2.638 -1.116 2.420 0.00 0.00 +0.019 C BRANCH 43 47 ATOM 47 N LIG 1 8.240 -0.768 0.978 0.00 0.00 -0.340 N ATOM 48 H LIG 1 8.907 -0.256 1.568 0.00 0.00 +0.146 HD BRANCH 47 49 ATOM 49 C LIG 1 8.687 -0.837 -0.353 0.00 0.00 +0.040 A ATOM 50 C LIG 1 9.998 -0.494 -0.669 0.00 0.00 +0.070 A ATOM 51 C LIG 1 11.063 0.037 0.183 0.00 0.00 +0.256 C ATOM 52 N LIG 1 12.176 0.178 -0.602 0.00 0.00 -0.222 N ATOM 53 C LIG 1 11.907 -0.138 -1.905 0.00 0.00 +0.255 C ATOM 54 O LIG 1 12.629 -0.051 -2.879 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 10.927 0.301 1.365 0.00 0.00 -0.269 OA ATOM 56 C LIG 1 10.519 -0.592 -1.949 0.00 0.00 +0.051 A ATOM 57 C LIG 1 9.769 -1.040 -3.014 0.00 0.00 +0.014 A ATOM 58 C LIG 1 8.451 -1.403 -2.742 0.00 0.00 +0.003 A ATOM 59 C LIG 1 7.925 -1.307 -1.431 0.00 0.00 +0.024 A BRANCH 52 60 ATOM 60 C LIG 1 13.392 0.825 -0.136 0.00 0.00 +0.171 C ATOM 61 C LIG 1 13.395 2.287 -0.597 0.00 0.00 +0.240 C ATOM 62 O LIG 1 12.377 2.921 -0.870 0.00 0.00 -0.273 OA ATOM 63 N LIG 1 14.626 2.902 -0.621 0.00 0.00 -0.255 N ATOM 64 H LIG 1 14.631 3.874 -0.902 0.00 0.00 +0.158 HD ATOM 65 C LIG 1 15.857 2.337 -0.396 0.00 0.00 +0.219 C ATOM 66 O LIG 1 16.883 3.009 -0.459 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 15.872 0.879 0.004 0.00 0.00 +0.098 C ATOM 68 C LIG 1 14.679 0.130 -0.573 0.00 0.00 +0.041 C ENDBRANCH 52 60 ENDBRANCH 47 49 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 12