REMARK Name = LIG000940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.283 2.497 1.160 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.695 2.449 -0.256 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 0.242 1.267 -0.541 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.562 1.351 0.232 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 2.478 0.139 0.028 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 2.889 -0.091 -1.430 0.00 0.00 +0.009 C BRANCH 6 7 ATOM 7 C LIG 1 3.949 -1.186 -1.560 0.00 0.00 +0.096 C BRANCH 7 8 ATOM 8 C LIG 1 5.344 -0.720 -1.182 0.00 0.00 +0.214 C ATOM 9 N LIG 1 6.241 -1.752 -1.048 0.00 0.00 -0.304 N ATOM 10 H LIG 1 5.962 -2.708 -1.253 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 5.661 0.456 -1.042 0.00 0.00 -0.276 OA BRANCH 9 12 ATOM 12 C LIG 1 7.668 -1.514 -0.831 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 8.401 -2.816 -1.216 0.00 0.00 +0.234 C ATOM 14 N LIG 1 9.757 -2.692 -1.413 0.00 0.00 -0.302 N ATOM 15 H LIG 1 10.159 -1.759 -1.429 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 7.808 -3.891 -1.321 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 10.579 -3.799 -1.868 0.00 0.00 +0.168 C ATOM 18 C LIG 1 11.393 -3.434 -3.098 0.00 0.00 +0.240 C ATOM 19 O LIG 1 11.044 -2.713 -4.019 0.00 0.00 -0.273 OA ATOM 20 N LIG 1 12.605 -4.036 -2.985 0.00 0.00 -0.255 N ATOM 21 H LIG 1 13.336 -3.934 -3.673 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 12.859 -4.441 -1.716 0.00 0.00 +0.221 C ATOM 23 O LIG 1 13.933 -4.863 -1.317 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 11.649 -4.202 -0.861 0.00 0.00 +0.128 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 25 ATOM 25 C LIG 1 7.961 -1.119 0.628 0.00 0.00 +0.067 C BRANCH 25 26 ATOM 26 C LIG 1 9.346 -0.547 0.833 0.00 0.00 -0.045 A ATOM 27 C LIG 1 9.694 0.687 0.265 0.00 0.00 +0.004 A ATOM 28 C LIG 1 10.984 1.194 0.413 0.00 0.00 +0.000 A ATOM 29 C LIG 1 11.936 0.481 1.139 0.00 0.00 +0.000 A ATOM 30 C LIG 1 11.596 -0.737 1.725 0.00 0.00 +0.000 A ATOM 31 C LIG 1 10.306 -1.248 1.577 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -2.219 1.335 1.499 0.00 0.00 +0.104 C BRANCH 32 34 ATOM 33 C LIG 1 -4.507 2.130 0.995 0.00 0.00 +0.215 C ATOM 34 N LIG 1 -3.417 1.335 0.681 0.00 0.00 -0.315 N ATOM 35 H LIG 1 -3.363 0.923 -0.242 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -4.567 2.798 2.021 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 -5.596 2.063 -0.059 0.00 0.00 +0.130 C BRANCH 37 45 ATOM 38 C LIG 1 -9.336 -2.766 -1.299 0.00 0.00 +0.052 C ATOM 39 C LIG 1 -9.073 -1.339 -0.937 0.00 0.00 -0.008 A ATOM 40 C LIG 1 -8.711 -0.810 0.293 0.00 0.00 -0.029 A ATOM 41 C LIG 1 -8.468 -1.654 1.511 0.00 0.00 +0.045 C ATOM 42 C LIG 1 -8.597 0.646 0.241 0.00 0.00 +0.035 A ATOM 43 C LIG 1 -8.377 1.538 1.385 0.00 0.00 +0.076 C ATOM 44 N LIG 1 -7.587 2.545 1.366 0.00 0.00 -0.271 NA ATOM 45 C LIG 1 -6.776 2.991 0.239 0.00 0.00 +0.183 C ATOM 46 C LIG 1 -7.603 3.273 -0.974 0.00 0.00 +0.163 A ATOM 47 N LIG 1 -8.486 2.373 -1.548 0.00 0.00 -0.275 N ATOM 48 C LIG 1 -8.953 3.044 -2.677 0.00 0.00 +0.135 A ATOM 49 C LIG 1 -10.027 2.590 -3.594 0.00 0.00 +0.088 C ATOM 50 N LIG 1 -8.359 4.215 -2.775 0.00 0.00 -0.134 NA ATOM 51 N LIG 1 -7.516 4.357 -1.715 0.00 0.00 -0.132 NA ATOM 52 C LIG 1 -8.739 1.085 -1.063 0.00 0.00 +0.097 A ATOM 53 S LIG 1 -9.179 -0.139 -2.140 0.00 0.00 -0.075 S BRANCH 43 54 ATOM 54 C LIG 1 -9.134 1.288 2.648 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -8.494 1.513 3.875 0.00 0.00 +0.011 A ATOM 56 C LIG 1 -9.181 1.301 5.073 0.00 0.00 +0.020 A ATOM 57 C LIG 1 -10.509 0.879 5.042 0.00 0.00 +0.041 A ATOM 58 CL LIG 1 -11.356 0.616 6.516 0.00 0.00 -0.084 Cl ATOM 59 C LIG 1 -11.161 0.676 3.825 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -10.477 0.885 2.625 0.00 0.00 +0.011 A ENDBRANCH 43 54 ENDBRANCH 37 45 ENDBRANCH 33 37 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 17