REMARK Name = LIG001850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.868 0.389 0.351 0.00 0.00 +0.055 C ATOM 2 C LIG 1 3.153 -0.614 1.281 0.00 0.00 +0.011 C ATOM 3 C LIG 1 2.093 -1.437 0.551 0.00 0.00 +0.005 C ATOM 4 C LIG 1 1.002 -0.551 -0.083 0.00 0.00 +0.003 C ATOM 5 C LIG 1 1.582 0.763 -0.649 0.00 0.00 +0.005 C ATOM 6 C LIG 1 3.075 0.661 -0.941 0.00 0.00 +0.011 C ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 9.244 -2.034 -0.829 0.00 0.00 +0.143 A ATOM 8 C LIG 1 9.719 -0.709 -0.696 0.00 0.00 +0.078 A ATOM 9 C LIG 1 8.834 0.345 -0.434 0.00 0.00 +0.055 A ATOM 10 C LIG 1 7.474 0.029 -0.302 0.00 0.00 +0.071 A ATOM 11 C LIG 1 6.990 -1.266 -0.427 0.00 0.00 +0.093 A ATOM 12 N LIG 1 5.632 -1.302 -0.246 0.00 0.00 -0.232 NA ATOM 13 C LIG 1 5.267 -0.061 0.019 0.00 0.00 +0.114 A ATOM 14 N LIG 1 6.356 0.785 -0.041 0.00 0.00 -0.330 N ATOM 15 C LIG 1 6.337 2.215 0.161 0.00 0.00 +0.150 C ATOM 16 C LIG 1 7.878 -2.318 -0.698 0.00 0.00 +0.077 A BRANCH 8 17 ATOM 17 N LIG 1 11.113 -0.519 -0.849 0.00 0.00 -0.277 N ATOM 18 H LIG 1 11.615 -1.388 -1.004 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 11.837 0.654 -0.714 0.00 0.00 +0.267 C ATOM 20 O LIG 1 11.393 1.752 -0.398 0.00 0.00 -0.268 OA BRANCH 19 21 ATOM 21 C LIG 1 13.305 0.508 -0.983 0.00 0.00 +0.126 A ATOM 22 N LIG 1 14.137 1.141 -0.116 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 15.479 1.041 -0.328 0.00 0.00 +0.144 A ATOM 24 C LIG 1 15.998 0.318 -1.405 0.00 0.00 +0.032 A ATOM 25 C LIG 1 15.126 -0.321 -2.284 0.00 0.00 +0.004 A ATOM 26 C LIG 1 13.755 -0.225 -2.075 0.00 0.00 +0.033 A BRANCH 23 27 ATOM 27 C LIG 1 16.444 1.756 0.611 0.00 0.00 +0.434 C ATOM 28 F LIG 1 15.881 2.208 1.766 0.00 0.00 -0.164 F ATOM 29 F LIG 1 17.031 2.841 0.026 0.00 0.00 -0.164 F ATOM 30 F LIG 1 17.480 0.951 0.998 0.00 0.00 -0.164 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 8 17 BRANCH 7 32 ATOM 31 C LIG 1 9.787 -4.334 -1.161 0.00 0.00 +0.277 C ATOM 32 O LIG 1 10.216 -2.979 -1.090 0.00 0.00 -0.493 OA ENDBRANCH 7 32 ENDBRANCH 1 13 BRANCH 4 33 ATOM 33 C LIG 1 -0.134 -0.275 0.932 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -1.215 0.531 0.338 0.00 0.00 -0.301 NA ATOM 35 C LIG 1 -2.226 -0.341 -0.329 0.00 0.00 +0.092 C ATOM 36 C LIG 1 -3.120 -0.172 0.862 0.00 0.00 -0.003 C ATOM 37 C LIG 1 -4.588 0.135 0.707 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -4.784 -0.619 2.065 0.00 0.00 -0.008 C ATOM 39 C LIG 1 -3.434 -1.346 1.760 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -2.206 0.906 1.382 0.00 0.00 +0.092 C BRANCH 38 41 ATOM 41 C LIG 1 -6.004 -1.518 2.228 0.00 0.00 +0.022 C BRANCH 41 42 ATOM 42 C LIG 1 -7.249 -0.695 2.569 0.00 0.00 +0.102 C BRANCH 42 43 ATOM 43 N LIG 1 -7.721 0.018 1.380 0.00 0.00 -0.343 N ATOM 44 H LIG 1 -8.041 -0.653 0.668 0.00 0.00 +0.146 HD BRANCH 43 45 ATOM 45 C LIG 1 -8.707 0.992 1.595 0.00 0.00 +0.040 A ATOM 46 C LIG 1 -9.870 1.046 0.838 0.00 0.00 +0.070 A ATOM 47 C LIG 1 -10.360 0.152 -0.212 0.00 0.00 +0.256 C ATOM 48 N LIG 1 -11.554 0.660 -0.648 0.00 0.00 -0.222 N ATOM 49 C LIG 1 -11.927 1.752 0.087 0.00 0.00 +0.255 C ATOM 50 O LIG 1 -12.960 2.391 0.042 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 -9.782 -0.856 -0.581 0.00 0.00 -0.269 OA ATOM 52 C LIG 1 -10.834 2.025 1.017 0.00 0.00 +0.051 A ATOM 53 C LIG 1 -10.697 3.032 1.950 0.00 0.00 +0.014 A ATOM 54 C LIG 1 -9.526 3.033 2.708 0.00 0.00 +0.003 A ATOM 55 C LIG 1 -8.546 2.032 2.527 0.00 0.00 +0.024 A BRANCH 48 56 ATOM 56 C LIG 1 -12.414 -0.052 -1.581 0.00 0.00 +0.171 C ATOM 57 C LIG 1 -13.438 -0.883 -0.796 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -13.303 -1.210 0.381 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -14.525 -1.318 -1.520 0.00 0.00 -0.255 N ATOM 60 H LIG 1 -15.200 -1.870 -1.008 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 -14.932 -0.888 -2.760 0.00 0.00 +0.219 C ATOM 62 O LIG 1 -16.017 -1.230 -3.223 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -13.959 -0.023 -3.528 0.00 0.00 +0.098 C ATOM 64 C LIG 1 -13.136 0.844 -2.586 0.00 0.00 +0.041 C ENDBRANCH 48 56 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 12