REMARK Name = LIG001602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.326 1.326 -1.285 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.046 0.646 -1.414 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -2.181 1.663 -1.402 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -2.182 2.477 -0.187 0.00 0.00 -0.301 N ATOM 5 C LIG 1 -3.354 3.152 0.139 0.00 0.00 +0.216 C ATOM 6 O LIG 1 -4.350 3.107 -0.583 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.930 2.552 0.570 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.279 2.562 -0.361 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.342 3.979 1.419 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 -4.718 4.549 1.774 0.00 0.00 +0.011 C BRANCH 10 11 ATOM 11 C LIG 1 -5.619 3.509 2.453 0.00 0.00 +0.019 C BRANCH 11 12 ATOM 12 C LIG 1 -7.055 4.015 2.622 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 N LIG 1 -7.804 3.938 1.367 0.00 0.00 -0.344 N ATOM 14 H LIG 1 -7.347 4.463 0.623 0.00 0.00 +0.146 HD BRANCH 13 15 ATOM 15 C LIG 1 -8.287 2.711 0.895 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -8.636 1.645 1.736 0.00 0.00 +0.036 A ATOM 17 C LIG 1 -9.178 0.510 1.161 0.00 0.00 +0.051 A ATOM 18 C LIG 1 -9.623 -0.737 1.779 0.00 0.00 +0.255 C ATOM 19 N LIG 1 -10.098 -1.530 0.769 0.00 0.00 -0.222 N ATOM 20 C LIG 1 -9.999 -0.907 -0.443 0.00 0.00 +0.254 C ATOM 21 O LIG 1 -10.310 -1.325 -1.541 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 -9.576 -0.964 2.974 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 -9.411 0.407 -0.194 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -9.114 1.437 -1.057 0.00 0.00 +0.015 A ATOM 25 C LIG 1 -8.562 2.596 -0.494 0.00 0.00 +0.024 A BRANCH 19 26 ATOM 26 C LIG 1 -10.626 -2.869 0.989 0.00 0.00 +0.171 C ATOM 27 C LIG 1 -9.778 -3.881 0.220 0.00 0.00 +0.240 C ATOM 28 O LIG 1 -8.555 -3.948 0.334 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 -10.441 -4.709 -0.652 0.00 0.00 -0.255 N ATOM 30 H LIG 1 -9.858 -5.368 -1.149 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 -11.667 -4.493 -1.226 0.00 0.00 +0.219 C ATOM 32 O LIG 1 -12.040 -5.172 -2.180 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 -12.496 -3.359 -0.675 0.00 0.00 +0.098 C ATOM 34 C LIG 1 -12.128 -3.018 0.757 0.00 0.00 +0.041 C ENDBRANCH 19 26 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 35 ATOM 35 C LIG 1 1.381 0.300 -0.845 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 O LIG 1 2.671 0.933 -0.852 0.00 0.00 -0.489 OA BRANCH 36 40 ATOM 37 C LIG 1 5.763 -1.733 0.171 0.00 0.00 -0.035 A ATOM 38 C LIG 1 5.081 -0.997 1.157 0.00 0.00 +0.027 A ATOM 39 C LIG 1 4.044 -0.107 0.820 0.00 0.00 +0.095 A ATOM 40 C LIG 1 3.660 0.042 -0.517 0.00 0.00 +0.156 A ATOM 41 C LIG 1 4.348 -0.653 -1.514 0.00 0.00 +0.084 A ATOM 42 CL LIG 1 3.961 -0.451 -3.184 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 5.377 -1.535 -1.173 0.00 0.00 +0.028 A BRANCH 37 45 ATOM 44 C LIG 1 7.305 -2.751 1.996 0.00 0.00 +0.021 C ATOM 45 C LIG 1 6.896 -2.739 0.499 0.00 0.00 +0.015 C ATOM 46 C LIG 1 6.322 -4.152 0.210 0.00 0.00 +0.021 C BRANCH 45 47 ATOM 47 C LIG 1 8.169 -2.406 -0.314 0.00 0.00 -0.037 A ATOM 48 C LIG 1 8.781 -1.144 -0.170 0.00 0.00 +0.008 A ATOM 49 C LIG 1 9.932 -0.799 -0.890 0.00 0.00 +0.046 A ATOM 50 C LIG 1 10.494 -1.705 -1.784 0.00 0.00 +0.121 A ATOM 51 C LIG 1 9.910 -2.962 -1.929 0.00 0.00 +0.046 A ATOM 52 C LIG 1 8.762 -3.311 -1.207 0.00 0.00 +0.008 A BRANCH 50 53 ATOM 53 O LIG 1 11.612 -1.505 -2.545 0.00 0.00 -0.487 OA BRANCH 53 54 ATOM 54 C LIG 1 12.096 -0.169 -2.701 0.00 0.00 +0.267 C BRANCH 54 55 ATOM 55 C LIG 1 13.107 0.208 -1.664 0.00 0.00 +0.026 A ATOM 56 C LIG 1 13.946 -0.703 -1.054 0.00 0.00 +0.121 A ATOM 57 N LIG 1 14.895 -0.368 -0.157 0.00 0.00 -0.243 NA ATOM 58 C LIG 1 14.994 0.940 0.122 0.00 0.00 +0.221 A ATOM 59 N LIG 1 14.247 1.919 -0.411 0.00 0.00 -0.243 NA ATOM 60 C LIG 1 13.319 1.524 -1.304 0.00 0.00 +0.121 A ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 45 47 ENDBRANCH 37 45 BRANCH 39 61 ATOM 61 C LIG 1 3.391 0.632 1.861 0.00 0.00 +0.103 C ATOM 62 N LIG 1 2.847 1.204 2.713 0.00 0.00 -0.191 NA ENDBRANCH 39 61 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 16