REMARK Name = LIG001065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.191 0.240 1.240 0.00 0.00 -0.310 N ATOM 2 H LIG 1 0.458 -0.605 0.752 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.048 0.813 1.078 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -1.385 1.847 1.645 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.991 0.114 0.162 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -3.368 0.268 0.378 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -4.300 -0.339 -0.475 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.833 -1.109 -1.550 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -2.462 -1.260 -1.775 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -1.542 -0.646 -0.925 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 C LIG 1 -5.721 -0.157 -0.227 0.00 0.00 +0.090 A ATOM 12 N LIG 1 -6.229 0.210 1.000 0.00 0.00 -0.228 NA ATOM 13 C LIG 1 -7.531 0.295 0.834 0.00 0.00 +0.138 A ATOM 14 N LIG 1 -7.894 -0.006 -0.473 0.00 0.00 -0.305 N ATOM 15 C LIG 1 -9.208 0.004 -0.929 0.00 0.00 +0.105 A ATOM 16 C LIG 1 -10.197 0.307 -0.068 0.00 0.00 +0.053 A ATOM 17 C LIG 1 -9.853 0.655 1.310 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -8.574 0.644 1.737 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -6.737 -0.296 -1.150 0.00 0.00 +0.121 A BRANCH 16 20 ATOM 20 C LIG 1 -11.596 0.322 -0.588 0.00 0.00 +0.246 C ATOM 21 N LIG 1 -12.512 -0.247 0.272 0.00 0.00 -0.308 N ATOM 22 H LIG 1 -12.140 -0.667 1.115 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -11.851 0.773 -1.696 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 -13.959 -0.376 0.022 0.00 0.00 +0.073 C ATOM 25 C LIG 1 -14.400 -0.983 -1.328 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -15.575 0.018 -1.307 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -14.720 0.906 -0.379 0.00 0.00 +0.022 C ENDBRANCH 21 24 ENDBRANCH 16 20 ENDBRANCH 7 11 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 1.250 0.914 1.964 0.00 0.00 +0.120 C BRANCH 28 29 ATOM 29 C LIG 1 2.478 0.003 2.146 0.00 0.00 +0.103 C BRANCH 29 33 ATOM 30 C LIG 1 5.721 -0.348 0.314 0.00 0.00 +0.080 C ATOM 31 C LIG 1 4.678 0.733 0.025 0.00 0.00 +0.036 C ATOM 32 C LIG 1 3.299 0.113 -0.186 0.00 0.00 +0.086 C ATOM 33 N LIG 1 2.855 -0.745 0.923 0.00 0.00 -0.301 NA ATOM 34 C LIG 1 3.859 -1.782 1.211 0.00 0.00 +0.086 C ATOM 35 C LIG 1 5.264 -1.236 1.471 0.00 0.00 +0.036 C BRANCH 30 36 ATOM 36 N LIG 1 7.007 0.329 0.617 0.00 0.00 -0.177 NA ATOM 37 H LIG 1 6.975 0.875 1.479 0.00 0.00 +0.149 HD BRANCH 36 38 ATOM 38 S LIG 1 8.377 -0.629 0.667 0.00 0.00 +0.097 S ATOM 39 O LIG 1 8.399 -1.507 -0.476 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 8.510 -1.113 2.018 0.00 0.00 -0.141 OA BRANCH 38 49 ATOM 41 O LIG 1 13.748 -1.991 -2.037 0.00 0.00 -0.275 OA ATOM 42 C LIG 1 13.233 -1.052 -1.456 0.00 0.00 +0.220 C ATOM 43 N LIG 1 13.883 -0.192 -0.633 0.00 0.00 -0.256 N ATOM 44 H LIG 1 14.886 -0.208 -0.529 0.00 0.00 +0.157 HD ATOM 45 C LIG 1 13.123 0.876 -0.288 0.00 0.00 +0.227 C ATOM 46 O LIG 1 13.543 1.907 0.209 0.00 0.00 -0.275 OA ATOM 47 C LIG 1 11.688 0.557 -0.611 0.00 0.00 +0.071 C ATOM 48 C LIG 1 10.939 0.180 0.668 0.00 0.00 +0.127 C ATOM 49 N LIG 1 9.521 0.575 0.426 0.00 0.00 -0.166 NA ATOM 50 C LIG 1 9.452 1.315 -0.860 0.00 0.00 +0.111 C ATOM 51 C LIG 1 10.887 1.740 -1.131 0.00 0.00 +0.035 C ATOM 52 C LIG 1 11.801 -0.614 -1.596 0.00 0.00 +0.113 C ENDBRANCH 38 49 ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 10