REMARK Name = LIG001227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.607 0.289 -0.612 0.00 0.00 +0.022 C ATOM 2 C LIG 1 -0.127 -0.507 -1.832 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.395 -0.387 -1.998 0.00 0.00 +0.085 C ATOM 4 N LIG 1 1.949 0.898 -1.532 0.00 0.00 -0.302 NA ATOM 5 C LIG 1 0.983 1.986 -1.690 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -0.213 1.775 -0.753 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -1.673 -0.844 1.988 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -2.587 -0.418 0.870 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -2.096 0.111 -0.344 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -3.024 0.489 -1.329 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -4.397 0.362 -1.104 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -4.903 -0.200 0.078 0.00 0.00 +0.076 A ATOM 13 C LIG 1 -3.980 -0.570 1.057 0.00 0.00 +0.030 A BRANCH 12 14 ATOM 14 N LIG 1 -6.291 -0.308 0.222 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -6.814 -0.078 -0.613 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 -7.145 -0.721 1.231 0.00 0.00 +0.221 A ATOM 17 N LIG 1 -8.453 -0.626 0.936 0.00 0.00 -0.198 NA ATOM 18 C LIG 1 -9.366 -0.992 1.858 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -8.970 -1.461 3.104 0.00 0.00 +0.099 A ATOM 20 CL LIG 1 -10.076 -1.933 4.334 0.00 0.00 -0.078 Cl ATOM 21 C LIG 1 -7.616 -1.528 3.324 0.00 0.00 +0.137 A ATOM 22 N LIG 1 -6.694 -1.163 2.412 0.00 0.00 -0.221 NA BRANCH 18 23 ATOM 23 N LIG 1 -10.758 -0.867 1.587 0.00 0.00 -0.297 N ATOM 24 H LIG 1 -11.212 -1.735 1.902 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -11.446 -0.297 0.489 0.00 0.00 +0.058 A ATOM 26 C LIG 1 -12.835 -0.490 0.316 0.00 0.00 +0.110 A ATOM 27 C LIG 1 -13.536 0.075 -0.762 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -12.875 0.910 -1.654 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -11.526 1.184 -1.462 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -10.829 0.600 -0.397 0.00 0.00 +0.025 A BRANCH 26 31 ATOM 31 S LIG 1 -13.761 -1.480 1.476 0.00 0.00 +0.001 S ATOM 32 O LIG 1 -15.049 -1.786 0.881 0.00 0.00 -0.169 OA ATOM 33 O LIG 1 -12.869 -2.553 1.889 0.00 0.00 -0.169 OA BRANCH 31 34 ATOM 34 C LIG 1 -14.019 -0.391 2.885 0.00 0.00 +0.130 C ATOM 35 C LIG 1 -14.693 -1.163 4.018 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -14.838 0.842 2.518 0.00 0.00 +0.032 C ENDBRANCH 31 34 ENDBRANCH 26 31 ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 11 37 ATOM 37 O LIG 1 -5.294 0.740 -2.079 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 -5.321 2.165 -2.271 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -5.029 2.447 -3.741 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -6.715 2.662 -1.897 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 1 9 BRANCH 4 41 ATOM 41 C LIG 1 3.231 1.218 -2.179 0.00 0.00 +0.085 C BRANCH 41 42 ATOM 42 C LIG 1 4.361 0.230 -1.851 0.00 0.00 +0.031 C BRANCH 42 43 ATOM 43 C LIG 1 4.667 0.176 -0.348 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 N LIG 1 5.849 -0.644 -0.045 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 6.358 -0.362 1.315 0.00 0.00 +0.103 C ATOM 46 C LIG 1 7.214 -1.484 1.960 0.00 0.00 +0.120 C ATOM 47 N LIG 1 7.863 -2.341 0.942 0.00 0.00 -0.325 N ATOM 48 C LIG 1 6.859 -2.990 0.067 0.00 0.00 +0.120 C ATOM 49 C LIG 1 5.627 -2.088 -0.236 0.00 0.00 +0.103 C BRANCH 47 50 ATOM 50 C LIG 1 9.011 -1.769 0.358 0.00 0.00 +0.066 A ATOM 51 C LIG 1 9.150 -1.441 -1.025 0.00 0.00 +0.145 A ATOM 52 F LIG 1 8.139 -1.634 -1.886 0.00 0.00 -0.204 F ATOM 53 C LIG 1 10.319 -0.890 -1.560 0.00 0.00 +0.054 A ATOM 54 C LIG 1 11.361 -0.672 -0.690 0.00 0.00 +0.052 A ATOM 55 C LIG 1 12.698 -0.136 -0.926 0.00 0.00 +0.255 C ATOM 56 N LIG 1 13.343 -0.139 0.279 0.00 0.00 -0.222 N ATOM 57 C LIG 1 12.542 -0.636 1.273 0.00 0.00 +0.255 C ATOM 58 O LIG 1 12.778 -0.757 2.458 0.00 0.00 -0.270 OA ATOM 59 O LIG 1 13.114 0.206 -2.015 0.00 0.00 -0.270 OA ATOM 60 C LIG 1 11.267 -0.982 0.649 0.00 0.00 +0.051 A ATOM 61 C LIG 1 10.120 -1.528 1.197 0.00 0.00 +0.039 A BRANCH 56 62 ATOM 62 C LIG 1 14.723 0.271 0.496 0.00 0.00 +0.171 C ATOM 63 C LIG 1 15.645 -0.638 -0.315 0.00 0.00 +0.240 C ATOM 64 O LIG 1 15.595 -1.866 -0.247 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 16.520 -0.025 -1.175 0.00 0.00 -0.255 N ATOM 66 H LIG 1 17.109 -0.651 -1.707 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 16.391 1.224 -1.725 0.00 0.00 +0.219 C ATOM 68 O LIG 1 17.061 1.552 -2.701 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 15.356 2.142 -1.122 0.00 0.00 +0.098 C ATOM 70 C LIG 1 15.000 1.761 0.304 0.00 0.00 +0.041 C ENDBRANCH 56 62 ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 15