REMARK Name = LIG001234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.510 0.292 -1.023 0.00 0.00 -0.289 NA ATOM 2 C LIG 1 -2.816 0.309 0.430 0.00 0.00 +0.159 C ATOM 3 C LIG 1 -1.587 0.181 1.280 0.00 0.00 +0.124 A ATOM 4 N LIG 1 -0.398 -0.263 0.758 0.00 0.00 -0.325 N ATOM 5 C LIG 1 0.535 -0.310 1.764 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.174 0.087 2.883 0.00 0.00 +0.139 A ATOM 7 C LIG 1 -0.239 -0.616 -0.638 0.00 0.00 +0.139 C ATOM 8 N LIG 1 -1.478 0.387 2.577 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 -1.596 -0.823 -1.326 0.00 0.00 +0.107 C ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 1.925 -0.716 1.618 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.804 0.049 0.833 0.00 0.00 +0.016 A ATOM 12 C LIG 1 4.122 -0.364 0.724 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.261 0.264 -0.006 0.00 0.00 +0.144 C ATOM 14 N LIG 1 6.342 -0.690 0.208 0.00 0.00 -0.282 N ATOM 15 C LIG 1 5.979 -1.699 1.090 0.00 0.00 +0.248 C ATOM 16 O LIG 1 6.679 -2.582 1.546 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 4.554 -1.513 1.383 0.00 0.00 +0.042 A ATOM 18 C LIG 1 3.719 -2.282 2.170 0.00 0.00 +0.014 A ATOM 19 C LIG 1 2.389 -1.871 2.286 0.00 0.00 +0.011 A BRANCH 14 20 ATOM 20 C LIG 1 7.738 -0.406 -0.101 0.00 0.00 +0.163 C ATOM 21 C LIG 1 8.326 0.688 0.805 0.00 0.00 +0.240 C ATOM 22 O LIG 1 7.777 1.126 1.813 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 9.547 1.185 0.409 0.00 0.00 -0.255 N ATOM 24 H LIG 1 9.918 1.916 1.001 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 10.031 1.189 -0.875 0.00 0.00 +0.219 C ATOM 26 O LIG 1 10.920 1.964 -1.214 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 9.427 0.185 -1.828 0.00 0.00 +0.098 C ATOM 28 C LIG 1 7.942 -0.004 -1.559 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 5 10 BRANCH 1 29 ATOM 29 C LIG 1 -3.754 0.171 -1.808 0.00 0.00 +0.120 C BRANCH 29 31 ATOM 30 C LIG 1 -5.949 1.401 -1.262 0.00 0.00 -0.013 A ATOM 31 C LIG 1 -4.623 1.416 -1.751 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -4.079 2.630 -2.219 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -4.825 3.808 -2.203 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.128 3.794 -1.721 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.683 2.602 -1.256 0.00 0.00 +0.009 A BRANCH 30 39 ATOM 36 C LIG 1 -7.101 -1.591 2.583 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -7.147 -1.294 1.114 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -6.550 -0.126 0.616 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -6.593 0.184 -0.752 0.00 0.00 -0.017 A ATOM 40 C LIG 1 -7.268 -0.687 -1.619 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -7.878 -1.843 -1.131 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -7.819 -2.143 0.230 0.00 0.00 +0.003 A ENDBRANCH 30 39 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 5