REMARK Name = LIG000643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.398 1.980 -0.311 0.00 0.00 +0.104 C ATOM 2 N LIG 1 0.108 0.896 0.619 0.00 0.00 -0.305 NA ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.754 -0.382 0.301 0.00 0.00 +0.087 C BRANCH 3 4 ATOM 4 C LIG 1 2.295 -0.358 0.492 0.00 0.00 +0.003 C ATOM 5 C LIG 1 3.059 0.108 -0.769 0.00 0.00 +0.007 C ATOM 6 C LIG 1 4.032 -0.928 -1.338 0.00 0.00 +0.027 C ATOM 7 C LIG 1 4.974 -1.550 -0.291 0.00 0.00 +0.107 C ATOM 8 C LIG 1 4.318 -1.733 1.085 0.00 0.00 +0.027 C ATOM 9 C LIG 1 2.796 -1.721 0.996 0.00 0.00 +0.007 C BRANCH 7 10 ATOM 10 N LIG 1 6.247 -0.839 -0.175 0.00 0.00 -0.267 N ATOM 11 N LIG 1 6.261 0.483 0.106 0.00 0.00 -0.171 NA ATOM 12 C LIG 1 7.562 0.801 0.210 0.00 0.00 +0.093 A ATOM 13 C LIG 1 8.359 -0.373 -0.029 0.00 0.00 +0.022 A ATOM 14 C LIG 1 9.748 -0.469 -0.008 0.00 0.00 +0.035 A ATOM 15 C LIG 1 10.355 0.767 0.297 0.00 0.00 +0.034 A ATOM 16 C LIG 1 9.587 1.961 0.546 0.00 0.00 +0.025 A ATOM 17 C LIG 1 8.172 2.028 0.504 0.00 0.00 +0.032 A ATOM 18 C LIG 1 7.491 -1.401 -0.273 0.00 0.00 +0.117 A BRANCH 15 19 ATOM 19 N LIG 1 11.759 0.911 0.405 0.00 0.00 -0.280 N ATOM 20 H LIG 1 12.091 1.826 0.680 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 12.725 -0.022 0.055 0.00 0.00 +0.267 C ATOM 22 O LIG 1 12.540 -1.104 -0.492 0.00 0.00 -0.268 OA BRANCH 21 23 ATOM 23 C LIG 1 14.120 0.399 0.390 0.00 0.00 +0.126 A ATOM 24 N LIG 1 15.026 0.362 -0.622 0.00 0.00 -0.238 NA ATOM 25 C LIG 1 16.312 0.708 -0.335 0.00 0.00 +0.144 A ATOM 26 C LIG 1 16.698 1.096 0.953 0.00 0.00 +0.032 A ATOM 27 C LIG 1 15.748 1.131 1.972 0.00 0.00 +0.004 A ATOM 28 C LIG 1 14.431 0.783 1.689 0.00 0.00 +0.033 A BRANCH 25 29 ATOM 29 C LIG 1 17.366 0.686 -1.437 0.00 0.00 +0.434 C ATOM 30 F LIG 1 16.933 0.195 -2.631 0.00 0.00 -0.164 F ATOM 31 F LIG 1 17.853 1.934 -1.701 0.00 0.00 -0.164 F ATOM 32 F LIG 1 18.456 -0.065 -1.097 0.00 0.00 -0.164 F ENDBRANCH 25 29 ENDBRANCH 21 23 ENDBRANCH 15 19 ENDBRANCH 7 10 ENDBRANCH 3 4 ENDBRANCH 2 3 BRANCH 2 33 ATOM 33 C LIG 1 -1.313 0.791 0.967 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 -2.367 0.821 -0.145 0.00 0.00 +0.043 C BRANCH 34 35 ATOM 35 C LIG 1 -2.352 -0.382 -1.076 0.00 0.00 +0.161 C BRANCH 35 36 ATOM 36 O LIG 1 -3.516 -0.308 -1.903 0.00 0.00 -0.376 OA BRANCH 36 37 ATOM 37 C LIG 1 -4.443 -1.416 -1.830 0.00 0.00 +0.122 C ATOM 38 C LIG 1 -5.815 -1.154 -2.502 0.00 0.00 +0.054 C ATOM 39 C LIG 1 -6.324 -0.696 -1.114 0.00 0.00 +0.075 C ATOM 40 C LIG 1 -5.230 -1.599 -0.507 0.00 0.00 +0.054 C BRANCH 39 41 ATOM 41 N LIG 1 -7.672 -1.132 -0.876 0.00 0.00 -0.340 N ATOM 42 H LIG 1 -8.273 -0.933 -1.688 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -8.392 -0.904 0.318 0.00 0.00 +0.040 A ATOM 44 C LIG 1 -9.761 -0.665 0.308 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -10.682 -0.495 -0.816 0.00 0.00 +0.256 C ATOM 46 N LIG 1 -11.923 -0.270 -0.289 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -11.871 -0.184 1.074 0.00 0.00 +0.255 C ATOM 48 O LIG 1 -12.759 0.095 1.855 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -10.335 -0.494 -1.983 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 -10.494 -0.469 1.465 0.00 0.00 +0.051 A ATOM 51 C LIG 1 -9.918 -0.519 2.717 0.00 0.00 +0.014 A ATOM 52 C LIG 1 -8.549 -0.778 2.769 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -7.798 -0.966 1.586 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 -13.080 0.061 -1.108 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -14.296 -0.748 -0.662 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -14.324 -1.978 -0.703 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -15.356 -0.041 -0.146 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -16.140 -0.597 0.170 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -15.385 1.274 0.240 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -16.354 1.732 0.841 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -14.165 2.109 -0.066 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -13.368 1.555 -1.233 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 14