REMARK Name = LIG001231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.654 -1.904 -0.580 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.289 -2.101 -1.599 0.00 0.00 -0.287 N ATOM 3 C LIG 1 1.139 -0.988 -2.058 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.242 -0.252 -3.052 0.00 0.00 +0.052 C ATOM 5 C LIG 1 -0.580 -1.393 -3.700 0.00 0.00 +0.070 C ATOM 6 C LIG 1 -0.276 -2.642 -2.831 0.00 0.00 +0.127 C ATOM 7 O LIG 1 -1.856 -2.155 -0.748 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.082 -0.179 -1.143 0.00 0.00 +0.238 C ATOM 9 N LIG 1 1.805 1.167 -1.039 0.00 0.00 -0.279 N ATOM 10 H LIG 1 0.810 1.410 -0.967 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 2.977 -0.756 -0.525 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 C LIG 1 2.689 2.135 -0.497 0.00 0.00 +0.105 A ATOM 13 C LIG 1 4.084 2.026 -0.524 0.00 0.00 +0.147 A ATOM 14 F LIG 1 4.693 1.012 -1.156 0.00 0.00 -0.203 F ATOM 15 C LIG 1 4.898 3.017 0.031 0.00 0.00 +0.040 A ATOM 16 C LIG 1 4.329 4.151 0.607 0.00 0.00 +0.006 A ATOM 17 C LIG 1 2.944 4.299 0.604 0.00 0.00 +0.040 A ATOM 18 C LIG 1 2.142 3.302 0.046 0.00 0.00 +0.147 A ATOM 19 F LIG 1 0.814 3.491 0.033 0.00 0.00 -0.203 F ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 20 ATOM 20 N LIG 1 -2.001 -1.034 -3.728 0.00 0.00 -0.326 NA ATOM 21 H LIG 1 -2.532 -1.793 -4.154 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 -2.343 -1.006 -2.760 0.00 0.00 +0.119 HD ENDBRANCH 5 20 BRANCH 1 23 ATOM 23 C LIG 1 -0.156 -1.440 0.814 0.00 0.00 +0.164 C BRANCH 23 25 ATOM 24 C LIG 1 -1.438 0.662 0.840 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -1.237 -0.605 1.356 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -2.078 -1.095 1.634 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -0.691 1.157 -0.005 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -2.707 1.375 1.355 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -3.779 1.244 0.274 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -3.459 3.578 2.124 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -2.340 2.761 1.693 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -1.876 3.186 0.886 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 33 ATOM 33 C LIG 1 0.216 -2.623 1.763 0.00 0.00 -0.011 C ATOM 34 C LIG 1 1.398 -3.429 1.190 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -0.958 -3.593 1.996 0.00 0.00 +0.013 C ATOM 36 C LIG 1 0.658 -2.057 3.131 0.00 0.00 +0.013 C ENDBRANCH 23 33 ENDBRANCH 1 23 TORSDOF 8