REMARK Name = LIG001140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.082 0.174 -2.042 0.00 0.00 +0.087 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.310 0.103 -1.101 0.00 0.00 +0.003 C ATOM 3 C LIG 1 2.347 1.212 -1.377 0.00 0.00 +0.007 C ATOM 4 C LIG 1 3.468 0.753 -2.308 0.00 0.00 +0.027 C ATOM 5 C LIG 1 4.234 -0.463 -1.749 0.00 0.00 +0.107 C ATOM 6 C LIG 1 3.396 -1.307 -0.774 0.00 0.00 +0.027 C ATOM 7 C LIG 1 1.929 -1.309 -1.183 0.00 0.00 +0.007 C BRANCH 5 8 ATOM 8 N LIG 1 5.517 -0.094 -1.154 0.00 0.00 -0.267 N ATOM 9 N LIG 1 5.567 0.811 -0.149 0.00 0.00 -0.171 NA ATOM 10 C LIG 1 6.869 0.907 0.162 0.00 0.00 +0.093 A ATOM 11 C LIG 1 7.626 0.036 -0.683 0.00 0.00 +0.022 A ATOM 12 C LIG 1 9.003 -0.157 -0.679 0.00 0.00 +0.035 A ATOM 13 C LIG 1 9.658 0.632 0.298 0.00 0.00 +0.043 A ATOM 14 C LIG 1 8.932 1.543 1.171 0.00 0.00 +0.041 A ATOM 15 C LIG 1 7.510 1.694 1.125 0.00 0.00 +0.041 A ATOM 16 C LIG 1 6.740 -0.593 -1.512 0.00 0.00 +0.117 A BRANCH 13 17 ATOM 17 N LIG 1 11.065 0.540 0.464 0.00 0.00 -0.280 N ATOM 18 H LIG 1 11.449 1.044 1.260 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 11.966 -0.241 -0.249 0.00 0.00 +0.267 C ATOM 20 O LIG 1 11.720 -0.975 -1.198 0.00 0.00 -0.268 OA BRANCH 19 21 ATOM 21 C LIG 1 13.381 -0.124 0.225 0.00 0.00 +0.126 A ATOM 22 N LIG 1 14.022 -1.289 0.493 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 15.313 -1.221 0.923 0.00 0.00 +0.144 A ATOM 24 C LIG 1 15.968 0.004 1.083 0.00 0.00 +0.032 A ATOM 25 C LIG 1 15.288 1.186 0.802 0.00 0.00 +0.004 A ATOM 26 C LIG 1 13.970 1.127 0.364 0.00 0.00 +0.033 A BRANCH 23 27 ATOM 27 C LIG 1 16.080 -2.509 1.203 0.00 0.00 +0.434 C ATOM 28 F LIG 1 16.958 -2.819 0.206 0.00 0.00 -0.164 F ATOM 29 F LIG 1 16.838 -2.424 2.339 0.00 0.00 -0.164 F ATOM 30 F LIG 1 15.294 -3.608 1.372 0.00 0.00 -0.164 F ENDBRANCH 23 27 ENDBRANCH 19 21 ENDBRANCH 13 17 BRANCH 14 31 ATOM 31 C LIG 1 9.631 2.451 2.163 0.00 0.00 +0.373 C ATOM 32 F LIG 1 9.087 2.394 3.409 0.00 0.00 -0.204 F ATOM 33 F LIG 1 10.960 2.180 2.334 0.00 0.00 -0.204 F ENDBRANCH 14 31 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 35 ATOM 34 C LIG 1 -1.708 1.449 -3.035 0.00 0.00 +0.104 C ATOM 35 N LIG 1 -0.674 1.435 -1.998 0.00 0.00 -0.305 NA BRANCH 35 36 ATOM 36 C LIG 1 -1.222 1.788 -0.678 0.00 0.00 +0.086 C BRANCH 36 37 ATOM 37 C LIG 1 -2.107 0.735 -0.004 0.00 0.00 +0.043 C BRANCH 37 38 ATOM 38 C LIG 1 -2.691 1.266 1.302 0.00 0.00 +0.161 C BRANCH 38 39 ATOM 39 O LIG 1 -3.347 0.229 2.031 0.00 0.00 -0.376 OA BRANCH 39 40 ATOM 40 C LIG 1 -4.643 -0.195 1.557 0.00 0.00 +0.122 C ATOM 41 C LIG 1 -5.464 -1.033 2.565 0.00 0.00 +0.054 C ATOM 42 C LIG 1 -5.849 -1.984 1.417 0.00 0.00 +0.075 C ATOM 43 C LIG 1 -4.656 -1.426 0.619 0.00 0.00 +0.054 C BRANCH 42 44 ATOM 44 N LIG 1 -7.107 -1.661 0.811 0.00 0.00 -0.340 N ATOM 45 H LIG 1 -7.113 -0.820 0.223 0.00 0.00 +0.146 HD BRANCH 44 46 ATOM 46 C LIG 1 -8.385 -1.964 1.312 0.00 0.00 +0.040 A ATOM 47 C LIG 1 -9.527 -1.407 0.752 0.00 0.00 +0.070 A ATOM 48 C LIG 1 -9.669 -0.411 -0.309 0.00 0.00 +0.256 C ATOM 49 N LIG 1 -11.011 -0.228 -0.510 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -11.748 -0.960 0.377 0.00 0.00 +0.255 C ATOM 51 O LIG 1 -12.952 -0.978 0.537 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -8.729 0.128 -0.867 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 -10.803 -1.736 1.175 0.00 0.00 +0.051 A ATOM 54 C LIG 1 -11.029 -2.645 2.188 0.00 0.00 +0.014 A ATOM 55 C LIG 1 -9.905 -3.236 2.768 0.00 0.00 +0.003 A ATOM 56 C LIG 1 -8.603 -2.905 2.330 0.00 0.00 +0.024 A BRANCH 49 57 ATOM 57 C LIG 1 -11.549 0.764 -1.431 0.00 0.00 +0.171 C ATOM 58 C LIG 1 -12.078 1.953 -0.626 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -11.483 2.427 0.341 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -13.265 2.493 -1.046 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -13.568 3.308 -0.529 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -14.305 1.774 -1.571 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -15.448 2.226 -1.557 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -13.996 0.387 -2.075 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -12.537 0.222 -2.464 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 44 46 ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 15