REMARK Name = LIG001705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.925 0.773 0.884 0.00 0.00 +0.045 C ATOM 2 C LIG 1 -2.402 -0.608 1.322 0.00 0.00 +0.010 C ATOM 3 C LIG 1 -1.425 -0.541 2.493 0.00 0.00 +0.005 C ATOM 4 C LIG 1 -0.340 0.534 2.318 0.00 0.00 +0.003 C ATOM 5 C LIG 1 -0.933 1.909 1.937 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -2.457 1.907 1.806 0.00 0.00 +0.010 C ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -8.641 0.205 -1.251 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -9.124 0.427 0.065 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -8.230 0.655 1.126 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -6.850 0.668 0.868 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -6.342 0.483 -0.411 0.00 0.00 +0.079 A ATOM 12 N LIG 1 -4.963 0.531 -0.519 0.00 0.00 -0.244 NA ATOM 13 C LIG 1 -4.422 0.739 0.664 0.00 0.00 +0.083 A ATOM 14 S LIG 1 -5.540 0.890 1.961 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -7.245 0.260 -1.468 0.00 0.00 +0.037 A BRANCH 8 16 ATOM 16 N LIG 1 -10.518 0.405 0.284 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -11.102 0.171 -0.527 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -11.232 0.653 1.441 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -10.785 0.952 2.542 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -12.717 0.534 1.249 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -13.135 0.225 -0.011 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -14.478 0.118 -0.228 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -15.402 0.302 0.805 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -14.946 0.618 2.085 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -13.580 0.738 2.315 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -14.971 -0.239 -1.626 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -14.852 -1.567 -1.902 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -16.292 0.056 -1.818 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -14.308 0.419 -2.618 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 7 31 ATOM 30 C LIG 1 -8.950 -0.808 -3.620 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -9.576 -0.033 -2.448 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -10.123 1.303 -2.964 0.00 0.00 +0.046 C BRANCH 31 33 ATOM 33 O LIG 1 -10.696 -0.825 -2.028 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -10.333 -1.658 -1.676 0.00 0.00 +0.211 HD ENDBRANCH 31 33 ENDBRANCH 7 31 ENDBRANCH 1 13 BRANCH 4 35 ATOM 35 C LIG 1 0.735 0.071 1.305 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 1.899 0.975 1.314 0.00 0.00 -0.301 NA ATOM 37 C LIG 1 2.880 0.567 0.271 0.00 0.00 +0.092 C ATOM 38 C LIG 1 3.712 -0.080 1.339 0.00 0.00 -0.003 C ATOM 39 C LIG 1 5.207 0.113 1.363 0.00 0.00 +0.013 C ATOM 40 C LIG 1 5.300 -1.352 1.904 0.00 0.00 -0.008 C ATOM 41 C LIG 1 3.858 -1.584 1.354 0.00 0.00 +0.013 C ATOM 42 C LIG 1 2.861 0.586 2.386 0.00 0.00 +0.092 C BRANCH 40 43 ATOM 43 C LIG 1 6.400 -2.326 1.479 0.00 0.00 +0.022 C BRANCH 43 44 ATOM 44 C LIG 1 6.762 -2.269 -0.008 0.00 0.00 +0.102 C BRANCH 44 45 ATOM 45 N LIG 1 7.707 -1.181 -0.244 0.00 0.00 -0.343 N ATOM 46 H LIG 1 8.479 -1.177 0.434 0.00 0.00 +0.146 HD BRANCH 45 47 ATOM 47 C LIG 1 8.175 -0.950 -1.538 0.00 0.00 +0.040 A ATOM 48 C LIG 1 9.472 -0.501 -1.767 0.00 0.00 +0.070 A ATOM 49 C LIG 1 10.585 -0.309 -0.834 0.00 0.00 +0.256 C ATOM 50 N LIG 1 11.654 0.123 -1.571 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.329 0.257 -2.891 0.00 0.00 +0.255 C ATOM 52 O LIG 1 12.026 0.634 -3.814 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.523 -0.520 0.364 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 9.939 -0.169 -3.029 0.00 0.00 +0.051 A ATOM 55 C LIG 1 9.149 -0.261 -4.155 0.00 0.00 +0.014 A ATOM 56 C LIG 1 7.838 -0.699 -3.968 0.00 0.00 +0.003 A ATOM 57 C LIG 1 7.359 -1.029 -2.679 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 12.935 0.535 -1.020 0.00 0.00 +0.171 C ATOM 59 C LIG 1 12.767 1.854 -0.260 0.00 0.00 +0.240 C ATOM 60 O LIG 1 11.875 2.667 -0.490 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 13.740 2.131 0.676 0.00 0.00 -0.255 N ATOM 62 H LIG 1 13.641 3.007 1.170 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 14.788 1.334 1.068 0.00 0.00 +0.219 C ATOM 64 O LIG 1 15.588 1.710 1.919 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 14.943 0.017 0.341 0.00 0.00 +0.098 C ATOM 66 C LIG 1 13.596 -0.513 -0.130 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 13