REMARK Name = LIG001978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.432 -1.509 1.112 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -2.477 -1.567 2.655 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -1.486 -0.621 3.328 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -0.144 -0.764 2.768 0.00 0.00 -0.301 N ATOM 5 C LIG 1 0.946 -0.828 3.631 0.00 0.00 +0.216 C ATOM 6 O LIG 1 0.829 -0.741 4.853 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.028 -0.795 1.312 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.355 -0.546 0.602 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -3.801 -1.167 0.507 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 -4.734 -2.186 0.899 0.00 0.00 -0.489 OA BRANCH 10 14 ATOM 11 C LIG 1 -8.504 -1.774 -0.924 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -8.210 -1.143 0.305 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -6.950 -1.264 0.913 0.00 0.00 +0.095 A ATOM 14 C LIG 1 -5.949 -2.011 0.286 0.00 0.00 +0.156 A ATOM 15 C LIG 1 -6.229 -2.664 -0.919 0.00 0.00 +0.084 A ATOM 16 CL LIG 1 -5.046 -3.650 -1.704 0.00 0.00 -0.080 Cl ATOM 17 C LIG 1 -7.488 -2.539 -1.520 0.00 0.00 +0.028 A BRANCH 11 18 ATOM 18 C LIG 1 -9.918 -1.628 -1.539 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -10.051 -2.246 -2.956 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -10.874 -2.446 -0.630 0.00 0.00 +0.021 C BRANCH 18 24 ATOM 21 C LIG 1 -10.950 2.612 -1.966 0.00 0.00 +0.120 A ATOM 22 C LIG 1 -11.771 1.760 -1.227 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -11.457 0.405 -1.080 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -10.305 -0.137 -1.669 0.00 0.00 -0.037 A ATOM 25 C LIG 1 -9.484 0.739 -2.410 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -9.802 2.095 -2.558 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -10.591 4.810 -2.796 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -11.382 3.907 -2.033 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 18 24 ENDBRANCH 11 18 BRANCH 13 29 ATOM 29 C LIG 1 -6.717 -0.619 2.172 0.00 0.00 +0.103 C ATOM 30 N LIG 1 -6.530 -0.073 3.179 0.00 0.00 -0.191 NA ENDBRANCH 13 29 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 31 ATOM 31 C LIG 1 2.314 -0.996 2.980 0.00 0.00 +0.096 C BRANCH 31 32 ATOM 32 C LIG 1 3.417 -1.255 4.010 0.00 0.00 +0.011 C BRANCH 32 33 ATOM 33 C LIG 1 4.785 -1.515 3.374 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 5.396 -0.267 2.733 0.00 0.00 +0.101 C BRANCH 34 35 ATOM 35 N LIG 1 6.715 -0.595 2.197 0.00 0.00 -0.344 N ATOM 36 H LIG 1 6.747 -1.510 1.749 0.00 0.00 +0.146 HD BRANCH 35 37 ATOM 37 C LIG 1 7.437 0.366 1.481 0.00 0.00 +0.028 A ATOM 38 C LIG 1 8.509 -0.072 0.684 0.00 0.00 +0.036 A ATOM 39 C LIG 1 9.278 0.876 0.037 0.00 0.00 +0.051 A ATOM 40 C LIG 1 10.427 0.717 -0.849 0.00 0.00 +0.255 C ATOM 41 N LIG 1 10.835 1.974 -1.198 0.00 0.00 -0.222 N ATOM 42 C LIG 1 10.048 2.933 -0.617 0.00 0.00 +0.254 C ATOM 43 O LIG 1 10.143 4.144 -0.680 0.00 0.00 -0.270 OA ATOM 44 O LIG 1 10.880 -0.356 -1.199 0.00 0.00 -0.270 OA ATOM 45 C LIG 1 9.041 2.227 0.171 0.00 0.00 +0.050 A ATOM 46 C LIG 1 8.023 2.706 0.966 0.00 0.00 +0.015 A ATOM 47 C LIG 1 7.229 1.760 1.630 0.00 0.00 +0.024 A BRANCH 41 48 ATOM 48 C LIG 1 11.947 2.283 -2.085 0.00 0.00 +0.171 C ATOM 49 C LIG 1 11.667 1.693 -3.466 0.00 0.00 +0.240 C ATOM 50 O LIG 1 10.608 1.873 -4.066 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 12.651 0.910 -4.013 0.00 0.00 -0.255 N ATOM 52 H LIG 1 12.434 0.529 -4.925 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 13.579 0.179 -3.319 0.00 0.00 +0.219 C ATOM 54 O LIG 1 14.169 -0.754 -3.857 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 13.782 0.524 -1.864 0.00 0.00 +0.098 C ATOM 56 C LIG 1 13.329 1.936 -1.535 0.00 0.00 +0.041 C ENDBRANCH 41 48 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 14