REMARK Name = LIG001781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.050 2.177 -1.196 0.00 0.00 +0.069 A ATOM 2 N LIG 1 -0.219 1.653 -1.254 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -0.641 0.279 -1.066 0.00 0.00 +0.139 C ATOM 4 C LIG 1 -2.148 0.179 -0.793 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -2.905 0.986 -1.769 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.579 2.421 -1.596 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -1.104 2.670 -1.514 0.00 0.00 +0.124 A ATOM 8 N LIG 1 -0.476 3.824 -1.600 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 0.850 3.530 -1.410 0.00 0.00 +0.139 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 6.200 0.140 1.170 0.00 0.00 -0.282 N ATOM 11 C LIG 1 5.865 -0.547 0.012 0.00 0.00 +0.248 C ATOM 12 O LIG 1 6.476 -1.439 -0.543 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 4.598 0.018 -0.465 0.00 0.00 +0.042 A ATOM 14 C LIG 1 4.256 1.080 0.369 0.00 0.00 -0.017 A ATOM 15 C LIG 1 3.096 1.801 0.142 0.00 0.00 +0.016 A ATOM 16 C LIG 1 2.275 1.432 -0.938 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.652 0.360 -1.779 0.00 0.00 +0.011 A ATOM 18 C LIG 1 3.826 -0.361 -1.544 0.00 0.00 +0.014 A ATOM 19 C LIG 1 5.305 1.264 1.413 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 11.519 -0.804 2.258 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 10.319 -0.612 2.088 0.00 0.00 +0.219 C ATOM 22 N LIG 1 9.873 0.364 1.232 0.00 0.00 -0.255 N ATOM 23 H LIG 1 10.588 0.880 0.738 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 8.581 0.798 1.043 0.00 0.00 +0.240 C ATOM 25 O LIG 1 8.355 1.795 0.359 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.497 0.048 1.833 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.939 -1.386 2.125 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.265 -1.362 2.869 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 5 29 ATOM 29 C LIG 1 -4.361 0.795 -1.627 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 C LIG 1 -4.825 -0.580 -2.082 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -5.520 -1.472 -1.233 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -5.915 -2.723 -1.746 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.641 -3.087 -3.065 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.963 -2.206 -3.898 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.561 -0.963 -3.412 0.00 0.00 +0.005 A BRANCH 31 36 ATOM 36 C LIG 1 -5.847 -1.152 0.166 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -6.942 -0.337 0.509 0.00 0.00 +0.138 A ATOM 38 C LIG 1 -7.208 -0.013 1.843 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -6.411 -0.542 2.857 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -5.343 -1.378 2.540 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -5.062 -1.678 1.205 0.00 0.00 +0.012 A BRANCH 37 42 ATOM 42 O LIG 1 -7.704 0.218 -0.486 0.00 0.00 -0.405 OA BRANCH 42 43 ATOM 43 C LIG 1 -8.968 -0.430 -0.587 0.00 0.00 +0.575 C ATOM 44 F LIG 1 -9.567 -0.033 -1.732 0.00 0.00 -0.133 F ATOM 45 F LIG 1 -8.848 -1.775 -0.616 0.00 0.00 -0.133 F ATOM 46 F LIG 1 -9.767 -0.077 0.445 0.00 0.00 -0.133 F ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 31 36 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 7