REMARK Name = LIG001480 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.306 -0.433 -0.945 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -0.321 -1.297 -0.144 0.00 0.00 +0.022 C ATOM 3 C LIG 1 0.852 -1.785 -0.996 0.00 0.00 +0.085 C ATOM 4 N LIG 1 1.504 -0.731 -1.789 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 0.944 0.607 -1.586 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -0.567 0.577 -1.840 0.00 0.00 +0.022 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.979 -0.872 -1.706 0.00 0.00 +0.091 C ATOM 8 C LIG 1 3.748 0.153 -2.559 0.00 0.00 +0.128 C ATOM 9 N LIG 1 4.006 0.879 -1.320 0.00 0.00 -0.297 N ATOM 10 C LIG 1 4.871 1.920 -1.125 0.00 0.00 +0.233 C ATOM 11 O LIG 1 5.368 2.538 -2.069 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 3.599 -0.219 -0.455 0.00 0.00 +0.128 C BRANCH 10 13 ATOM 13 C LIG 1 5.127 2.350 0.324 0.00 0.00 +0.197 C BRANCH 13 14 ATOM 14 N LIG 1 5.626 1.274 1.191 0.00 0.00 -0.335 N ATOM 15 H LIG 1 5.287 1.364 2.147 0.00 0.00 +0.147 HD BRANCH 14 16 ATOM 16 C LIG 1 6.958 0.858 1.151 0.00 0.00 +0.028 A ATOM 17 C LIG 1 7.854 1.191 0.126 0.00 0.00 +0.036 A ATOM 18 C LIG 1 9.124 0.641 0.163 0.00 0.00 +0.051 A ATOM 19 C LIG 1 10.262 0.825 -0.736 0.00 0.00 +0.255 C ATOM 20 N LIG 1 11.264 0.013 -0.275 0.00 0.00 -0.222 N ATOM 21 C LIG 1 10.902 -0.619 0.882 0.00 0.00 +0.254 C ATOM 22 O LIG 1 11.563 -1.346 1.599 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 10.270 1.569 -1.698 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 9.519 -0.237 1.152 0.00 0.00 +0.050 A ATOM 25 C LIG 1 8.668 -0.614 2.165 0.00 0.00 +0.015 A ATOM 26 C LIG 1 7.380 -0.065 2.147 0.00 0.00 +0.024 A BRANCH 20 27 ATOM 27 C LIG 1 12.607 0.025 -0.834 0.00 0.00 +0.171 C ATOM 28 C LIG 1 13.516 0.890 0.046 0.00 0.00 +0.240 C ATOM 29 O LIG 1 13.106 1.761 0.812 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 14.868 0.679 -0.107 0.00 0.00 -0.255 N ATOM 31 H LIG 1 15.471 1.247 0.474 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 15.488 -0.336 -0.795 0.00 0.00 +0.219 C ATOM 33 O LIG 1 16.707 -0.474 -0.757 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 14.599 -1.221 -1.638 0.00 0.00 +0.098 C ATOM 35 C LIG 1 13.216 -1.362 -1.020 0.00 0.00 +0.041 C ENDBRANCH 20 27 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 36 ATOM 36 C LIG 1 -2.282 -1.279 -1.784 0.00 0.00 +0.232 C BRANCH 36 37 ATOM 37 O LIG 1 -2.992 -2.228 -0.986 0.00 0.00 -0.492 OA BRANCH 37 41 ATOM 38 C LIG 1 -6.360 -1.254 1.327 0.00 0.00 -0.037 A ATOM 39 C LIG 1 -5.752 -2.517 1.350 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -4.633 -2.792 0.555 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -4.087 -1.818 -0.281 0.00 0.00 +0.121 A ATOM 42 C LIG 1 -4.681 -0.561 -0.323 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -5.801 -0.284 0.471 0.00 0.00 +0.008 A BRANCH 38 45 ATOM 44 C LIG 1 -7.095 0.134 3.247 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -7.589 -0.895 2.196 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -8.151 -2.094 3.006 0.00 0.00 +0.021 C BRANCH 45 47 ATOM 47 C LIG 1 -8.758 -0.377 1.324 0.00 0.00 -0.037 A ATOM 48 C LIG 1 -9.445 0.816 1.597 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -10.514 1.244 0.795 0.00 0.00 +0.046 A ATOM 50 C LIG 1 -10.925 0.487 -0.299 0.00 0.00 +0.121 A ATOM 51 C LIG 1 -10.252 -0.701 -0.584 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -9.189 -1.130 0.215 0.00 0.00 +0.008 A BRANCH 50 53 ATOM 53 O LIG 1 -11.948 0.777 -1.155 0.00 0.00 -0.489 OA BRANCH 53 54 ATOM 54 C LIG 1 -12.748 1.944 -0.915 0.00 0.00 +0.261 C BRANCH 54 55 ATOM 55 C LIG 1 -13.873 1.610 0.075 0.00 0.00 +0.166 C BRANCH 55 56 ATOM 56 C LIG 1 -14.681 2.831 0.520 0.00 0.00 +0.143 C ATOM 57 CL LIG 1 -15.339 3.780 -0.840 0.00 0.00 -0.123 Cl ENDBRANCH 55 56 BRANCH 55 58 ATOM 58 O LIG 1 -14.748 0.623 -0.491 0.00 0.00 -0.387 OA ATOM 59 H LIG 1 -14.172 -0.049 -0.906 0.00 0.00 +0.210 HD ENDBRANCH 55 58 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 45 47 ENDBRANCH 38 45 ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 15