REMARK Name = LIG000916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.464 -2.081 0.769 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -0.286 -2.664 -0.027 0.00 0.00 +0.026 C ATOM 3 C LIG 1 1.047 -2.091 0.439 0.00 0.00 +0.108 C ATOM 4 N LIG 1 1.286 -2.339 1.861 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.542 -2.302 2.458 0.00 0.00 +0.216 C ATOM 6 O LIG 1 2.713 -2.590 3.643 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 0.120 -2.635 2.694 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.102 -1.837 2.249 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.706 -1.891 1.562 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 5.021 -1.677 2.319 0.00 0.00 +0.009 C BRANCH 10 11 ATOM 11 C LIG 1 5.038 -0.431 3.215 0.00 0.00 +0.001 C BRANCH 11 12 ATOM 12 C LIG 1 5.661 0.814 2.571 0.00 0.00 +0.002 C BRANCH 12 13 ATOM 13 C LIG 1 4.861 1.372 1.392 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 5.376 2.733 0.916 0.00 0.00 +0.101 C BRANCH 14 15 ATOM 15 N LIG 1 6.728 2.657 0.378 0.00 0.00 -0.343 N ATOM 16 H LIG 1 7.450 2.522 1.095 0.00 0.00 +0.146 HD BRANCH 15 17 ATOM 17 C LIG 1 7.028 2.019 -0.818 0.00 0.00 +0.040 A ATOM 18 C LIG 1 8.304 1.529 -1.072 0.00 0.00 +0.070 A ATOM 19 C LIG 1 9.486 1.474 -0.206 0.00 0.00 +0.256 C ATOM 20 N LIG 1 10.479 0.860 -0.922 0.00 0.00 -0.222 N ATOM 21 C LIG 1 10.065 0.554 -2.188 0.00 0.00 +0.255 C ATOM 22 O LIG 1 10.694 0.061 -3.104 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 9.524 1.882 0.941 0.00 0.00 -0.269 OA ATOM 24 C LIG 1 8.662 0.952 -2.279 0.00 0.00 +0.051 A ATOM 25 C LIG 1 7.777 0.831 -3.329 0.00 0.00 +0.014 A ATOM 26 C LIG 1 6.489 1.324 -3.124 0.00 0.00 +0.003 A ATOM 27 C LIG 1 6.127 1.916 -1.891 0.00 0.00 +0.024 A BRANCH 20 28 ATOM 28 C LIG 1 11.847 0.752 -0.438 0.00 0.00 +0.171 C ATOM 29 C LIG 1 12.690 1.877 -1.048 0.00 0.00 +0.240 C ATOM 30 O LIG 1 12.222 2.923 -1.492 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 14.053 1.684 -1.013 0.00 0.00 -0.255 N ATOM 32 H LIG 1 14.613 2.430 -1.404 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 14.733 0.541 -0.672 0.00 0.00 +0.219 C ATOM 34 O LIG 1 15.955 0.479 -0.770 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 13.908 -0.598 -0.118 0.00 0.00 +0.098 C ATOM 36 C LIG 1 12.504 -0.599 -0.705 0.00 0.00 +0.041 C ENDBRANCH 20 28 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 37 ATOM 37 C LIG 1 -2.699 -2.986 0.619 0.00 0.00 +0.232 C BRANCH 37 38 ATOM 38 O LIG 1 -3.855 -2.400 1.218 0.00 0.00 -0.492 OA BRANCH 38 42 ATOM 39 C LIG 1 -6.323 0.360 -0.768 0.00 0.00 -0.037 A ATOM 40 C LIG 1 -6.563 -0.087 0.545 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -5.714 -1.010 1.162 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -4.601 -1.516 0.493 0.00 0.00 +0.121 A ATOM 43 C LIG 1 -4.350 -1.087 -0.807 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -5.199 -0.160 -1.429 0.00 0.00 +0.008 A BRANCH 39 46 ATOM 45 C LIG 1 -7.052 2.728 -0.650 0.00 0.00 +0.021 C ATOM 46 C LIG 1 -7.277 1.395 -1.412 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -6.955 1.697 -2.899 0.00 0.00 +0.021 C BRANCH 46 48 ATOM 48 C LIG 1 -8.742 0.898 -1.375 0.00 0.00 -0.037 A ATOM 49 C LIG 1 -9.063 -0.366 -1.913 0.00 0.00 +0.008 A ATOM 50 C LIG 1 -10.377 -0.841 -1.917 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -11.397 -0.073 -1.369 0.00 0.00 +0.121 A ATOM 52 C LIG 1 -11.111 1.189 -0.857 0.00 0.00 +0.046 A ATOM 53 C LIG 1 -9.796 1.667 -0.854 0.00 0.00 +0.008 A BRANCH 51 54 ATOM 54 O LIG 1 -12.662 -0.583 -1.444 0.00 0.00 -0.489 OA BRANCH 54 55 ATOM 55 C LIG 1 -13.395 -0.554 -0.209 0.00 0.00 +0.261 C BRANCH 55 56 ATOM 56 C LIG 1 -14.721 0.192 -0.416 0.00 0.00 +0.166 C BRANCH 56 57 ATOM 57 C LIG 1 -15.699 -0.143 0.710 0.00 0.00 +0.143 C ATOM 58 CL LIG 1 -17.280 0.636 0.411 0.00 0.00 -0.123 Cl ENDBRANCH 56 57 BRANCH 56 59 ATOM 59 O LIG 1 -14.471 1.606 -0.421 0.00 0.00 -0.387 OA ATOM 60 H LIG 1 -15.328 2.038 -0.600 0.00 0.00 +0.210 HD ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 46 48 ENDBRANCH 39 46 ENDBRANCH 38 42 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 19