REMARK Name = LIG001179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.187 2.148 -2.841 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -1.956 1.988 -3.451 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -1.162 2.538 -3.146 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -4.162 1.460 -3.127 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.222 3.243 -1.765 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -3.991 2.931 -0.611 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -4.324 1.725 1.388 0.00 0.00 +0.090 A ATOM 8 C LIG 1 -3.486 2.014 0.285 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -2.240 1.389 0.158 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -1.897 0.484 1.159 0.00 0.00 +0.171 A ATOM 11 C LIG 1 -2.678 0.192 2.260 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -1.908 -0.756 2.980 0.00 0.00 +0.088 A ATOM 13 N LIG 1 -0.752 -1.026 2.355 0.00 0.00 -0.082 NA ATOM 14 C LIG 1 -2.240 -1.420 4.261 0.00 0.00 +0.070 C ATOM 15 O LIG 1 -0.748 -0.238 1.217 0.00 0.00 -0.354 OA ATOM 16 C LIG 1 -3.913 0.842 2.401 0.00 0.00 +0.041 A BRANCH 7 17 ATOM 17 N LIG 1 -5.580 2.419 1.488 0.00 0.00 -0.213 N ATOM 18 H LIG 1 -5.717 3.102 0.734 0.00 0.00 +0.174 HD BRANCH 17 19 ATOM 19 S LIG 1 -7.008 1.518 1.659 0.00 0.00 +0.076 S ATOM 20 O LIG 1 -6.901 0.708 2.857 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -8.124 2.424 1.495 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -6.995 0.941 -1.041 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -6.973 0.422 0.261 0.00 0.00 +0.151 A ATOM 24 C LIG 1 -6.920 -0.959 0.493 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -6.870 -1.830 -0.589 0.00 0.00 +0.020 A ATOM 26 BR LIG 1 -6.777 -3.693 -0.293 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 -6.875 -1.335 -1.890 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -6.936 0.045 -2.114 0.00 0.00 +0.049 A BRANCH 22 30 ATOM 29 C LIG 1 -7.396 2.812 -2.456 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -7.023 2.301 -1.181 0.00 0.00 -0.493 OA ENDBRANCH 22 30 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -1.706 0.892 -4.369 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 -1.464 -0.431 -3.640 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 -0.150 -0.434 -2.851 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 0.010 -1.724 -2.039 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 1.287 -1.725 -1.193 0.00 0.00 +0.101 C BRANCH 35 36 ATOM 36 N LIG 1 2.460 -1.778 -2.063 0.00 0.00 -0.344 N ATOM 37 H LIG 1 2.370 -2.475 -2.800 0.00 0.00 +0.146 HD BRANCH 36 38 ATOM 38 C LIG 1 3.744 -1.785 -1.505 0.00 0.00 +0.028 A ATOM 39 C LIG 1 4.025 -1.338 -0.206 0.00 0.00 +0.036 A ATOM 40 C LIG 1 5.346 -1.313 0.204 0.00 0.00 +0.051 A ATOM 41 C LIG 1 5.932 -0.901 1.479 0.00 0.00 +0.255 C ATOM 42 N LIG 1 7.283 -1.091 1.370 0.00 0.00 -0.222 N ATOM 43 C LIG 1 7.629 -1.515 0.116 0.00 0.00 +0.254 C ATOM 44 O LIG 1 8.736 -1.729 -0.340 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 5.293 -0.462 2.416 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 6.383 -1.683 -0.628 0.00 0.00 +0.050 A ATOM 47 C LIG 1 6.160 -2.094 -1.922 0.00 0.00 +0.015 A ATOM 48 C LIG 1 4.829 -2.129 -2.356 0.00 0.00 +0.024 A BRANCH 42 49 ATOM 49 C LIG 1 8.266 -0.679 2.360 0.00 0.00 +0.171 C ATOM 50 C LIG 1 8.404 0.847 2.335 0.00 0.00 +0.240 C ATOM 51 O LIG 1 8.105 1.547 1.370 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 8.963 1.412 3.460 0.00 0.00 -0.255 N ATOM 53 H LIG 1 9.072 2.417 3.441 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 9.269 0.798 4.649 0.00 0.00 +0.219 C ATOM 55 O LIG 1 9.719 1.439 5.595 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 9.084 -0.701 4.705 0.00 0.00 +0.098 C ATOM 57 C LIG 1 7.966 -1.156 3.779 0.00 0.00 +0.041 C ENDBRANCH 42 49 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 15