REMARK Name = LIG000078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.497 -0.478 0.149 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -3.880 0.000 0.632 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -4.849 -0.685 -0.353 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -6.257 -0.119 -0.359 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -7.170 -1.136 -0.070 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -8.532 -0.933 0.005 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -8.990 0.366 -0.205 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -8.095 1.415 -0.468 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -10.679 0.693 -0.123 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -6.504 -2.326 0.160 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -6.935 -3.202 0.420 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -6.718 1.176 -0.538 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -5.131 -2.167 0.062 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -4.313 -3.052 0.262 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -4.043 -0.667 -1.698 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -4.519 -1.744 -2.716 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -4.019 -1.476 -4.133 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.580 -0.167 -4.685 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -4.915 0.848 -3.592 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -3.958 0.723 -2.408 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -2.646 -0.958 -1.255 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -2.499 -1.971 -1.249 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -4.171 -0.152 2.119 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -4.846 0.881 2.793 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -5.200 1.983 2.111 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -5.145 0.792 4.153 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -5.968 2.073 4.956 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -4.772 -0.338 4.874 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -4.103 -1.376 4.227 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.806 -1.285 2.863 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 -0.909 0.802 1.502 0.00 0.00 -0.314 N ATOM 32 H LIG 1 -1.337 0.310 2.275 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -1.477 0.677 0.243 0.00 0.00 +0.231 C ATOM 34 O LIG 1 -1.207 1.440 -0.679 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -0.019 1.900 1.810 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 0.983 1.541 2.905 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 1.863 0.322 2.604 0.00 0.00 +0.002 C BRANCH 37 38 ATOM 38 C LIG 1 2.591 0.334 1.257 0.00 0.00 +0.005 C BRANCH 38 39 ATOM 39 C LIG 1 3.523 1.534 1.075 0.00 0.00 +0.035 C BRANCH 39 45 ATOM 40 N LIG 1 7.635 0.047 -0.087 0.00 0.00 -0.282 N ATOM 41 C LIG 1 7.466 0.263 -1.443 0.00 0.00 +0.248 C ATOM 42 O LIG 1 8.223 -0.018 -2.350 0.00 0.00 -0.270 OA ATOM 43 C LIG 1 6.144 0.875 -1.616 0.00 0.00 +0.042 A ATOM 44 C LIG 1 5.525 0.940 -0.367 0.00 0.00 -0.015 A ATOM 45 C LIG 1 4.246 1.471 -0.244 0.00 0.00 -0.042 A ATOM 46 C LIG 1 3.618 1.921 -1.421 0.00 0.00 +0.004 A ATOM 47 C LIG 1 4.258 1.845 -2.672 0.00 0.00 +0.001 A ATOM 48 C LIG 1 5.542 1.314 -2.780 0.00 0.00 +0.013 A ATOM 49 C LIG 1 6.427 0.351 0.666 0.00 0.00 +0.145 C BRANCH 40 56 ATOM 50 O LIG 1 11.644 -2.560 -1.800 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 10.787 -1.965 -1.150 0.00 0.00 +0.219 C ATOM 52 N LIG 1 9.713 -2.642 -0.634 0.00 0.00 -0.255 N ATOM 53 H LIG 1 9.654 -3.618 -0.886 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 8.683 -2.157 0.130 0.00 0.00 +0.240 C ATOM 55 O LIG 1 7.739 -2.884 0.443 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 8.739 -0.682 0.525 0.00 0.00 +0.163 C ATOM 57 C LIG 1 10.121 -0.056 0.355 0.00 0.00 +0.041 C ATOM 58 C LIG 1 10.856 -0.480 -0.904 0.00 0.00 +0.098 C ENDBRANCH 40 56 ENDBRANCH 39 45 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 33 TORSDOF 9