REMARK Name = LIG000663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.142 -1.438 0.057 0.00 0.00 +0.107 C ATOM 2 C LIG 1 -3.002 -2.829 0.683 0.00 0.00 +0.027 C ATOM 3 C LIG 1 -1.594 -3.396 0.489 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -0.448 -2.363 0.655 0.00 0.00 +0.003 C ATOM 5 C LIG 1 -0.975 -1.115 1.381 0.00 0.00 +0.007 C ATOM 6 C LIG 1 -2.138 -0.436 0.653 0.00 0.00 +0.027 C ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -8.590 0.434 1.304 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -8.725 0.431 -0.159 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -7.675 0.058 -1.034 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -6.523 -0.302 -0.347 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -6.330 -0.320 1.069 0.00 0.00 +0.093 A ATOM 12 N LIG 1 -5.082 -0.730 1.345 0.00 0.00 -0.171 NA ATOM 13 N LIG 1 -4.517 -0.953 0.137 0.00 0.00 -0.267 N ATOM 14 C LIG 1 -5.351 -0.711 -0.920 0.00 0.00 +0.117 A ATOM 15 C LIG 1 -7.364 0.056 1.938 0.00 0.00 +0.038 A BRANCH 8 16 ATOM 16 N LIG 1 -9.978 0.810 -0.697 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -10.734 0.972 -0.022 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -10.351 0.998 -2.014 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -9.646 0.885 -3.011 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -11.792 1.397 -2.165 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -12.513 1.490 -1.013 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -13.825 1.850 -1.111 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -14.418 2.122 -2.347 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -13.656 2.021 -3.510 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -12.319 1.650 -3.422 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -14.646 2.013 0.165 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -14.318 1.132 1.151 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -14.519 3.258 0.708 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -15.987 1.841 -0.043 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 7 31 ATOM 30 C LIG 1 -9.689 0.428 3.667 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -9.744 0.915 2.209 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -9.812 2.448 2.201 0.00 0.00 +0.046 C BRANCH 31 33 ATOM 33 O LIG 1 -10.989 0.421 1.693 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -10.911 -0.549 1.652 0.00 0.00 +0.211 HD ENDBRANCH 31 33 ENDBRANCH 7 31 ENDBRANCH 1 13 BRANCH 4 35 ATOM 35 C LIG 1 0.239 -2.074 -0.712 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 1.661 -1.698 -0.636 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 2.302 -1.764 -1.954 0.00 0.00 +0.085 C ATOM 38 C LIG 1 3.835 -1.717 -1.836 0.00 0.00 +0.022 C ATOM 39 C LIG 1 4.285 -0.882 -0.624 0.00 0.00 -0.026 C ATOM 40 C LIG 1 5.759 -0.392 -0.695 0.00 0.00 +0.012 C ATOM 41 C LIG 1 6.172 -1.486 0.315 0.00 0.00 +0.007 C ATOM 42 C LIG 1 4.680 -1.715 0.632 0.00 0.00 +0.012 C ATOM 43 C LIG 1 3.270 0.225 -0.341 0.00 0.00 +0.022 C ATOM 44 C LIG 1 1.906 -0.398 0.004 0.00 0.00 +0.085 C BRANCH 41 45 ATOM 45 C LIG 1 6.924 -2.698 -0.237 0.00 0.00 +0.105 C BRANCH 45 46 ATOM 46 N LIG 1 8.295 -2.361 -0.628 0.00 0.00 -0.343 N ATOM 47 H LIG 1 8.313 -1.659 -1.377 0.00 0.00 +0.146 HD BRANCH 46 48 ATOM 48 C LIG 1 9.211 -2.053 0.381 0.00 0.00 +0.040 A ATOM 49 C LIG 1 10.030 -0.933 0.313 0.00 0.00 +0.070 A ATOM 50 C LIG 1 10.099 0.132 -0.690 0.00 0.00 +0.256 C ATOM 51 N LIG 1 11.023 1.038 -0.246 0.00 0.00 -0.222 N ATOM 52 C LIG 1 11.591 0.638 0.931 0.00 0.00 +0.255 C ATOM 53 O LIG 1 12.466 1.177 1.580 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 9.416 0.173 -1.697 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 10.944 -0.616 1.305 0.00 0.00 +0.051 A ATOM 56 C LIG 1 11.123 -1.405 2.422 0.00 0.00 +0.014 A ATOM 57 C LIG 1 10.334 -2.551 2.517 0.00 0.00 +0.003 A ATOM 58 C LIG 1 9.396 -2.869 1.510 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 11.430 2.207 -1.010 0.00 0.00 +0.171 C ATOM 60 C LIG 1 12.809 1.960 -1.630 0.00 0.00 +0.240 C ATOM 61 O LIG 1 13.250 0.843 -1.894 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 13.527 3.089 -1.962 0.00 0.00 -0.255 N ATOM 63 H LIG 1 14.435 2.927 -2.375 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 13.204 4.401 -1.712 0.00 0.00 +0.219 C ATOM 65 O LIG 1 13.962 5.313 -2.030 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 11.850 4.656 -1.093 0.00 0.00 +0.098 C ATOM 67 C LIG 1 11.427 3.501 -0.199 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12