REMARK Name = LIG000122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.124 0.144 -0.869 0.00 0.00 -0.010 A ATOM 2 C LIG 1 0.028 -0.174 0.495 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.157 -0.691 1.023 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -2.268 -0.864 0.195 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.188 -0.557 -1.166 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.000 -0.044 -1.691 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.507 -1.430 0.771 0.00 0.00 +0.247 C ATOM 8 N LIG 1 -4.697 -0.728 0.624 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -4.805 0.676 0.198 0.00 0.00 +0.127 C ATOM 10 C LIG 1 -5.955 1.444 0.882 0.00 0.00 +0.124 C ATOM 11 N LIG 1 -7.241 0.719 0.858 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -7.192 -0.709 0.494 0.00 0.00 +0.124 C ATOM 13 C LIG 1 -5.934 -1.367 1.082 0.00 0.00 +0.127 C ATOM 14 O LIG 1 -3.430 -2.510 1.353 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 C LIG 1 -8.364 1.405 0.383 0.00 0.00 +0.048 A ATOM 16 C LIG 1 -8.535 1.915 -0.922 0.00 0.00 +0.063 A ATOM 17 CL LIG 1 -7.335 1.735 -2.155 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -9.710 2.584 -1.285 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -10.731 2.747 -0.355 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -12.175 3.567 -0.805 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -10.594 2.248 0.934 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -9.419 1.582 1.295 0.00 0.00 +0.026 A ENDBRANCH 11 15 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 C LIG 1 1.391 0.721 -1.464 0.00 0.00 +0.264 C BRANCH 23 24 ATOM 24 O LIG 1 2.573 0.392 -0.725 0.00 0.00 -0.487 OA BRANCH 24 30 ATOM 25 N LIG 1 6.629 -0.554 0.318 0.00 0.00 -0.281 N ATOM 26 C LIG 1 6.658 -1.762 -0.364 0.00 0.00 +0.248 C ATOM 27 O LIG 1 7.593 -2.524 -0.512 0.00 0.00 -0.270 OA ATOM 28 C LIG 1 5.318 -1.965 -0.925 0.00 0.00 +0.045 A ATOM 29 C LIG 1 4.551 -0.837 -0.638 0.00 0.00 +0.024 A ATOM 30 C LIG 1 3.239 -0.749 -1.067 0.00 0.00 +0.126 A ATOM 31 C LIG 1 2.711 -1.838 -1.771 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.499 -2.973 -2.055 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.827 -3.043 -1.634 0.00 0.00 +0.013 A ATOM 34 C LIG 1 5.371 0.154 0.114 0.00 0.00 +0.148 C BRANCH 25 41 ATOM 35 O LIG 1 11.822 1.042 1.234 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 10.651 0.696 1.102 0.00 0.00 +0.219 C ATOM 37 N LIG 1 9.972 0.931 -0.067 0.00 0.00 -0.255 N ATOM 38 H LIG 1 10.501 1.372 -0.806 0.00 0.00 +0.158 HD ATOM 39 C LIG 1 8.629 0.753 -0.315 0.00 0.00 +0.240 C ATOM 40 O LIG 1 8.130 1.175 -1.358 0.00 0.00 -0.273 OA ATOM 41 C LIG 1 7.810 0.132 0.828 0.00 0.00 +0.163 C ATOM 42 C LIG 1 8.698 -0.745 1.710 0.00 0.00 +0.041 C ATOM 43 C LIG 1 9.859 0.085 2.235 0.00 0.00 +0.098 C ENDBRANCH 25 41 ENDBRANCH 24 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 6