REMARK Name = LIG000830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.201 1.974 1.833 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.605 0.672 2.024 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -1.156 0.206 1.303 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.513 2.584 2.626 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.669 2.609 0.516 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -1.924 2.180 0.004 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -4.026 1.426 0.810 0.00 0.00 +0.151 A ATOM 8 C LIG 1 -3.026 2.413 0.780 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -3.200 3.587 1.519 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -4.337 3.757 2.314 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -5.296 2.750 2.375 0.00 0.00 +0.020 A ATOM 12 BR LIG 1 -6.819 2.968 3.474 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -5.145 1.580 1.635 0.00 0.00 +0.047 A BRANCH 7 14 ATOM 14 S LIG 1 -3.766 -0.056 -0.137 0.00 0.00 +0.076 S ATOM 15 O LIG 1 -3.593 0.322 -1.523 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -2.734 -0.792 0.571 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 N LIG 1 -5.156 -0.979 -0.010 0.00 0.00 -0.213 N ATOM 18 H LIG 1 -5.157 -1.635 0.774 0.00 0.00 +0.174 HD BRANCH 17 20 ATOM 19 C LIG 1 -7.566 -0.992 0.274 0.00 0.00 +0.146 A ATOM 20 C LIG 1 -6.446 -0.588 -0.494 0.00 0.00 +0.090 A ATOM 21 C LIG 1 -6.617 0.084 -1.713 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -7.924 0.391 -2.129 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -8.988 0.002 -1.339 0.00 0.00 +0.171 A ATOM 24 O LIG 1 -10.150 0.393 -1.925 0.00 0.00 -0.354 OA ATOM 25 N LIG 1 -9.873 1.045 -3.115 0.00 0.00 -0.082 NA ATOM 26 C LIG 1 -8.538 1.037 -3.232 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -7.884 1.656 -4.408 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.871 -0.690 -0.136 0.00 0.00 +0.097 A BRANCH 19 30 ATOM 29 C LIG 1 -8.345 -2.134 2.225 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -7.255 -1.664 1.438 0.00 0.00 -0.493 OA ENDBRANCH 19 30 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 7 14 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -0.189 -0.117 3.162 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 1.138 -0.834 2.915 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 1.038 -1.873 1.793 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 2.366 -2.608 1.594 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 2.269 -3.619 0.447 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 3.558 -4.418 0.240 0.00 0.00 +0.101 C BRANCH 36 37 ATOM 37 N LIG 1 4.687 -3.575 -0.136 0.00 0.00 -0.343 N ATOM 38 H LIG 1 5.040 -3.001 0.637 0.00 0.00 +0.146 HD BRANCH 37 39 ATOM 39 C LIG 1 4.738 -2.912 -1.358 0.00 0.00 +0.040 A ATOM 40 C LIG 1 5.453 -1.729 -1.506 0.00 0.00 +0.070 A ATOM 41 C LIG 1 6.162 -0.921 -0.510 0.00 0.00 +0.256 C ATOM 42 N LIG 1 6.658 0.175 -1.163 0.00 0.00 -0.222 N ATOM 43 C LIG 1 6.378 0.128 -2.499 0.00 0.00 +0.255 C ATOM 44 O LIG 1 6.712 0.897 -3.381 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 6.242 -1.195 0.675 0.00 0.00 -0.269 OA ATOM 46 C LIG 1 5.579 -1.074 -2.720 0.00 0.00 +0.051 A ATOM 47 C LIG 1 5.014 -1.559 -3.880 0.00 0.00 +0.014 A ATOM 48 C LIG 1 4.302 -2.753 -3.780 0.00 0.00 +0.003 A ATOM 49 C LIG 1 4.175 -3.421 -2.540 0.00 0.00 +0.024 A BRANCH 42 50 ATOM 50 C LIG 1 7.532 1.148 -0.524 0.00 0.00 +0.171 C ATOM 51 C LIG 1 8.987 0.839 -0.891 0.00 0.00 +0.240 C ATOM 52 O LIG 1 9.385 -0.267 -1.250 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 9.876 1.879 -0.727 0.00 0.00 -0.255 N ATOM 54 H LIG 1 10.838 1.675 -0.961 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 9.595 3.190 -0.433 0.00 0.00 +0.219 C ATOM 56 O LIG 1 10.485 4.035 -0.391 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 8.156 3.517 -0.107 0.00 0.00 +0.098 C ATOM 58 C LIG 1 7.199 2.600 -0.855 0.00 0.00 +0.041 C ENDBRANCH 42 50 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 16