REMARK Name = LIG000205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.841 0.033 -0.400 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -1.496 1.439 -0.405 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -3.009 1.421 -0.602 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -3.685 0.503 0.427 0.00 0.00 +0.107 C ATOM 5 C LIG 1 -3.033 -0.894 0.511 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -1.903 -1.073 -0.500 0.00 0.00 +0.007 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -5.127 0.446 0.192 0.00 0.00 -0.267 N ATOM 8 N LIG 1 -5.623 -0.313 -0.816 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -6.954 -0.141 -0.749 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -7.263 0.786 0.295 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -8.520 1.239 0.666 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -9.562 0.642 -0.097 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -9.320 -0.342 -1.161 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -7.979 -0.721 -1.513 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -6.081 1.136 0.888 0.00 0.00 +0.117 A BRANCH 12 16 ATOM 16 N LIG 1 -10.890 0.998 0.230 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -11.647 0.404 -0.083 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -11.344 2.146 0.863 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -10.684 3.114 1.216 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -12.838 2.148 1.028 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -13.457 0.956 0.788 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -14.814 0.913 0.923 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -15.559 2.059 1.219 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -14.898 3.270 1.431 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -13.511 3.318 1.347 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -15.534 -0.414 0.723 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -16.620 -0.558 1.540 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -14.744 -1.498 0.973 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -16.006 -0.576 -0.547 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 12 16 BRANCH 13 30 ATOM 30 C LIG 1 -10.451 -0.998 -1.986 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -11.323 0.027 -2.724 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -11.299 -1.970 -1.148 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 -9.900 -1.796 -3.056 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -9.577 -2.630 -2.672 0.00 0.00 +0.211 HD ENDBRANCH 30 33 ENDBRANCH 13 30 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 0.096 -0.070 0.837 0.00 0.00 +0.087 C BRANCH 35 37 ATOM 36 C LIG 1 0.358 -2.357 1.694 0.00 0.00 +0.104 C ATOM 37 N LIG 1 0.977 -1.225 1.023 0.00 0.00 -0.305 NA BRANCH 37 38 ATOM 38 C LIG 1 1.778 -1.640 -0.134 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 C LIG 1 2.730 -0.562 -0.670 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 3.778 -0.112 0.345 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 O LIG 1 4.712 -1.159 0.618 0.00 0.00 -0.376 OA BRANCH 41 42 ATOM 42 C LIG 1 5.976 -1.096 -0.081 0.00 0.00 +0.122 C ATOM 43 C LIG 1 7.029 -2.135 0.363 0.00 0.00 +0.054 C ATOM 44 C LIG 1 7.884 -1.006 0.940 0.00 0.00 +0.075 C ATOM 45 C LIG 1 6.941 0.037 0.338 0.00 0.00 +0.054 C BRANCH 44 46 ATOM 46 N LIG 1 9.247 -0.947 0.496 0.00 0.00 -0.340 N ATOM 47 H LIG 1 9.886 -0.644 1.244 0.00 0.00 +0.146 HD BRANCH 46 48 ATOM 48 C LIG 1 9.837 -0.802 -0.772 0.00 0.00 +0.040 A ATOM 49 C LIG 1 11.194 -0.512 -0.890 0.00 0.00 +0.070 A ATOM 50 C LIG 1 12.196 -0.226 0.140 0.00 0.00 +0.256 C ATOM 51 N LIG 1 13.378 0.019 -0.502 0.00 0.00 -0.222 N ATOM 52 C LIG 1 13.221 -0.024 -1.860 0.00 0.00 +0.255 C ATOM 53 O LIG 1 14.041 0.183 -2.736 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 11.950 -0.164 1.331 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 11.829 -0.379 -2.113 0.00 0.00 +0.051 A ATOM 56 C LIG 1 11.164 -0.544 -3.309 0.00 0.00 +0.014 A ATOM 57 C LIG 1 9.809 -0.859 -3.239 0.00 0.00 +0.003 A ATOM 58 C LIG 1 9.162 -0.989 -1.987 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 14.602 0.488 0.136 0.00 0.00 +0.171 C ATOM 60 C LIG 1 14.342 1.882 0.705 0.00 0.00 +0.240 C ATOM 61 O LIG 1 13.759 2.762 0.070 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 14.767 2.117 1.986 0.00 0.00 -0.255 N ATOM 63 H LIG 1 14.556 3.051 2.319 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 14.788 1.181 2.985 0.00 0.00 +0.219 C ATOM 65 O LIG 1 14.721 1.528 4.160 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 14.813 -0.274 2.575 0.00 0.00 +0.098 C ATOM 67 C LIG 1 15.247 -0.479 1.131 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 46 48 ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 16