REMARK Name = LIG001217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.944 -1.059 -0.067 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.214 -1.666 0.956 0.00 0.00 -0.227 N ATOM 3 C LIG 1 -0.420 -1.056 1.920 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.618 -0.258 1.457 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.367 -0.563 0.234 0.00 0.00 +0.124 C ATOM 6 C LIG 1 2.250 0.621 -0.197 0.00 0.00 +0.103 C ATOM 7 N LIG 1 3.268 1.006 0.806 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 2.831 0.667 2.182 0.00 0.00 +0.103 C ATOM 9 C LIG 1 1.306 0.629 2.402 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -0.672 -1.154 3.123 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -1.542 -3.100 0.964 0.00 0.00 +0.096 C ATOM 12 C LIG 1 -1.942 -3.593 2.376 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -2.804 -3.132 -0.036 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -4.178 -3.040 0.687 0.00 0.00 +0.044 C ATOM 15 N LIG 1 -2.710 -1.827 -0.780 0.00 0.00 -0.255 NA ENDROOT BRANCH 11 16 ATOM 16 C LIG 1 -0.283 -3.842 0.406 0.00 0.00 -0.021 A ATOM 17 C LIG 1 0.513 -4.695 1.195 0.00 0.00 +0.007 A ATOM 18 C LIG 1 1.665 -5.303 0.678 0.00 0.00 +0.020 A ATOM 19 C LIG 1 2.046 -5.071 -0.639 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 3.467 -5.802 -1.263 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 1.283 -4.238 -1.446 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.136 -3.630 -0.928 0.00 0.00 +0.007 A ENDBRANCH 11 16 BRANCH 13 23 ATOM 23 C LIG 1 -2.931 -4.329 -0.996 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -2.799 -5.654 -0.544 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -2.947 -6.733 -1.421 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -3.245 -6.504 -2.761 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -3.438 -7.833 -3.837 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -3.398 -5.205 -3.232 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -3.248 -4.128 -2.354 0.00 0.00 +0.007 A ENDBRANCH 13 23 BRANCH 1 31 ATOM 30 C LIG 1 -2.203 1.351 0.578 0.00 0.00 +0.131 A ATOM 31 C LIG 1 -1.830 0.381 -0.359 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.379 0.750 -1.628 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -1.219 2.099 -1.947 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -1.536 3.105 -1.019 0.00 0.00 -0.038 A ATOM 35 C LIG 1 -2.054 2.701 0.234 0.00 0.00 +0.050 A BRANCH 34 36 ATOM 36 C LIG 1 -1.365 4.602 -1.338 0.00 0.00 -0.013 C ATOM 37 C LIG 1 -0.651 4.873 -2.682 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -2.752 5.275 -1.403 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -0.523 5.290 -0.237 0.00 0.00 +0.015 C ENDBRANCH 34 36 BRANCH 30 40 ATOM 40 O LIG 1 -2.737 0.891 1.748 0.00 0.00 -0.492 OA BRANCH 40 42 ATOM 41 C LIG 1 -4.354 2.340 2.810 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -2.938 1.788 2.839 0.00 0.00 +0.226 C ENDBRANCH 40 42 ENDBRANCH 30 40 ENDBRANCH 1 31 BRANCH 7 43 ATOM 43 C LIG 1 3.649 2.424 0.688 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 4.370 2.739 -0.633 0.00 0.00 +0.038 C BRANCH 44 45 ATOM 45 C LIG 1 5.698 2.000 -0.775 0.00 0.00 +0.167 C BRANCH 45 46 ATOM 46 S LIG 1 7.090 2.912 -0.118 0.00 0.00 -0.034 S ATOM 47 O LIG 1 6.672 3.650 1.056 0.00 0.00 -0.175 OA ATOM 48 O LIG 1 8.223 2.008 -0.060 0.00 0.00 -0.175 OA ATOM 49 C LIG 1 7.443 4.102 -1.392 0.00 0.00 +0.194 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 7 43 TORSDOF 10