REMARK Name = LIG001969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.399 -1.744 1.413 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -3.558 -1.298 0.777 0.00 0.00 +0.070 A ATOM 3 C LIG 1 -3.895 -0.016 0.129 0.00 0.00 +0.256 C ATOM 4 N LIG 1 -5.203 -0.104 -0.278 0.00 0.00 -0.222 N ATOM 5 C LIG 1 -5.725 -1.337 -0.022 0.00 0.00 +0.255 C ATOM 6 O LIG 1 -6.815 -1.787 -0.319 0.00 0.00 -0.270 OA ATOM 7 O LIG 1 -3.156 0.940 -0.025 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 -4.696 -2.090 0.686 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -4.766 -3.367 1.206 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -3.631 -3.846 1.851 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -2.472 -3.046 1.954 0.00 0.00 +0.024 A ENDROOT BRANCH 1 19 ATOM 12 C LIG 1 5.244 1.213 -0.274 0.00 0.00 +0.403 C ATOM 13 N LIG 1 4.024 0.897 0.318 0.00 0.00 -0.267 N ATOM 14 C LIG 1 3.098 1.995 0.563 0.00 0.00 +0.111 C ATOM 15 C LIG 1 2.124 1.689 1.697 0.00 0.00 +0.026 C ATOM 16 C LIG 1 1.384 0.341 1.519 0.00 0.00 -0.024 C ATOM 17 C LIG 1 0.562 0.058 2.803 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -0.367 -1.151 2.668 0.00 0.00 +0.105 C ATOM 19 N LIG 1 -1.248 -0.956 1.512 0.00 0.00 -0.329 N ATOM 20 C LIG 1 -0.537 -0.791 0.234 0.00 0.00 +0.105 C ATOM 21 C LIG 1 0.399 0.418 0.323 0.00 0.00 +0.026 C ATOM 22 C LIG 1 2.462 -0.754 1.320 0.00 0.00 +0.026 C ATOM 23 C LIG 1 3.450 -0.438 0.198 0.00 0.00 +0.111 C ATOM 24 O LIG 1 5.652 2.359 -0.414 0.00 0.00 -0.226 OA BRANCH 12 25 ATOM 25 O LIG 1 5.922 0.107 -0.677 0.00 0.00 -0.445 OA BRANCH 25 27 ATOM 26 C LIG 1 7.126 0.966 -2.648 0.00 0.00 +0.055 C ATOM 27 C LIG 1 7.220 0.213 -1.316 0.00 0.00 +0.107 C ATOM 28 C LIG 1 7.629 -1.240 -1.603 0.00 0.00 +0.055 C ATOM 29 C LIG 1 8.257 0.836 -0.375 0.00 0.00 +0.055 C ENDBRANCH 25 27 ENDBRANCH 12 25 ENDBRANCH 1 19 BRANCH 4 30 ATOM 30 C LIG 1 -5.839 0.918 -1.095 0.00 0.00 +0.171 C ATOM 31 C LIG 1 -5.767 0.505 -2.569 0.00 0.00 +0.240 C ATOM 32 O LIG 1 -4.943 -0.289 -3.021 0.00 0.00 -0.273 OA ATOM 33 N LIG 1 -6.658 1.137 -3.408 0.00 0.00 -0.255 N ATOM 34 H LIG 1 -6.605 0.876 -4.384 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 -7.703 1.957 -3.063 0.00 0.00 +0.219 C ATOM 36 O LIG 1 -8.470 2.398 -3.915 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 -7.817 2.332 -1.603 0.00 0.00 +0.098 C ATOM 38 C LIG 1 -7.282 1.226 -0.706 0.00 0.00 +0.041 C ENDBRANCH 4 30 TORSDOF 4