REMARK Name = LIG001927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.525 -0.727 -1.886 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.206 -0.594 -2.271 0.00 0.00 -0.311 N ATOM 3 H LIG 1 0.418 -0.024 -1.707 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.261 -1.599 -2.338 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.967 0.327 -0.865 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -3.341 0.248 -0.486 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -4.483 2.383 -0.603 0.00 0.00 +0.151 A ATOM 8 C LIG 1 -4.107 1.157 -1.158 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -4.619 0.773 -2.402 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -5.460 1.630 -3.113 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -5.797 2.868 -2.575 0.00 0.00 +0.020 A ATOM 12 BR LIG 1 -6.943 4.025 -3.534 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -5.313 3.253 -1.326 0.00 0.00 +0.047 A BRANCH 7 14 ATOM 14 S LIG 1 -3.913 2.919 0.993 0.00 0.00 +0.076 S ATOM 15 O LIG 1 -2.636 2.302 1.282 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -4.034 4.364 1.019 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 N LIG 1 -5.087 2.343 2.068 0.00 0.00 -0.213 N ATOM 18 H LIG 1 -5.934 2.912 1.997 0.00 0.00 +0.174 HD BRANCH 17 20 ATOM 19 C LIG 1 -6.542 0.474 1.454 0.00 0.00 +0.146 A ATOM 20 C LIG 1 -5.358 0.936 2.068 0.00 0.00 +0.090 A ATOM 21 C LIG 1 -4.419 0.055 2.621 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -4.698 -1.319 2.563 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -5.875 -1.740 1.972 0.00 0.00 +0.171 A ATOM 24 O LIG 1 -5.948 -3.096 2.033 0.00 0.00 -0.354 OA ATOM 25 N LIG 1 -4.818 -3.596 2.659 0.00 0.00 -0.082 NA ATOM 26 C LIG 1 -4.071 -2.526 2.966 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -2.764 -2.692 3.640 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -6.829 -0.895 1.406 0.00 0.00 +0.097 A BRANCH 19 30 ATOM 29 C LIG 1 -8.357 1.035 0.021 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -7.359 1.459 0.944 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 0.440 -1.592 -3.107 0.00 0.00 +0.123 C BRANCH 31 32 ATOM 32 C LIG 1 1.793 -1.087 -3.629 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 N LIG 1 2.615 -0.624 -2.503 0.00 0.00 -0.342 N ATOM 34 H LIG 1 2.613 -1.283 -1.714 0.00 0.00 +0.146 HD BRANCH 33 35 ATOM 35 C LIG 1 3.906 -0.147 -2.740 0.00 0.00 +0.040 A ATOM 36 C LIG 1 4.864 -0.154 -1.731 0.00 0.00 +0.070 A ATOM 37 C LIG 1 4.807 -0.719 -0.382 0.00 0.00 +0.256 C ATOM 38 N LIG 1 6.005 -0.441 0.222 0.00 0.00 -0.222 N ATOM 39 C LIG 1 6.855 0.195 -0.636 0.00 0.00 +0.255 C ATOM 40 O LIG 1 8.013 0.520 -0.464 0.00 0.00 -0.270 OA ATOM 41 O LIG 1 3.848 -1.324 0.065 0.00 0.00 -0.269 OA ATOM 42 C LIG 1 6.125 0.397 -1.885 0.00 0.00 +0.051 A ATOM 43 C LIG 1 6.524 1.003 -3.057 0.00 0.00 +0.014 A ATOM 44 C LIG 1 5.586 1.055 -4.088 0.00 0.00 +0.003 A ATOM 45 C LIG 1 4.295 0.500 -3.925 0.00 0.00 +0.024 A BRANCH 38 46 ATOM 46 C LIG 1 6.359 -0.926 1.548 0.00 0.00 +0.171 C ATOM 47 C LIG 1 7.383 -2.054 1.406 0.00 0.00 +0.240 C ATOM 48 O LIG 1 7.286 -2.945 0.563 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 8.439 -2.035 2.280 0.00 0.00 -0.255 N ATOM 50 H LIG 1 9.079 -2.814 2.193 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 9.031 -0.902 2.771 0.00 0.00 +0.219 C ATOM 52 O LIG 1 10.172 -0.940 3.223 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 8.257 0.386 2.650 0.00 0.00 +0.098 C ATOM 54 C LIG 1 6.759 0.156 2.550 0.00 0.00 +0.041 C ENDBRANCH 38 46 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 12