REMARK Name = LIG001343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.678 0.137 -1.034 0.00 0.00 -0.289 NA ATOM 2 C LIG 1 -2.861 -0.480 0.303 0.00 0.00 +0.159 C ATOM 3 C LIG 1 -1.559 -0.808 0.972 0.00 0.00 +0.124 A ATOM 4 N LIG 1 -0.373 -0.271 0.535 0.00 0.00 -0.325 N ATOM 5 C LIG 1 0.639 -0.717 1.349 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.017 -1.499 2.283 0.00 0.00 +0.139 A ATOM 7 C LIG 1 -0.293 0.630 -0.597 0.00 0.00 +0.139 C ATOM 8 N LIG 1 -1.367 -1.548 2.044 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 -1.669 1.208 -0.958 0.00 0.00 +0.107 C ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.050 -0.388 1.214 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.759 -0.771 0.062 0.00 0.00 +0.016 A ATOM 12 C LIG 1 4.103 -0.447 -0.025 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.090 -0.753 -1.099 0.00 0.00 +0.144 C ATOM 14 N LIG 1 6.293 -0.076 -0.630 0.00 0.00 -0.282 N ATOM 15 C LIG 1 6.136 0.431 0.648 0.00 0.00 +0.248 C ATOM 16 O LIG 1 6.976 0.918 1.376 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 4.728 0.240 1.012 0.00 0.00 +0.042 A ATOM 18 C LIG 1 4.066 0.621 2.163 0.00 0.00 +0.014 A ATOM 19 C LIG 1 2.710 0.298 2.258 0.00 0.00 +0.011 A BRANCH 14 20 ATOM 20 C LIG 1 7.567 -0.246 -1.321 0.00 0.00 +0.163 C ATOM 21 C LIG 1 8.413 -1.309 -0.619 0.00 0.00 +0.240 C ATOM 22 O LIG 1 8.034 -2.476 -0.504 0.00 0.00 -0.273 OA ATOM 23 N LIG 1 9.603 -0.904 -0.073 0.00 0.00 -0.255 N ATOM 24 H LIG 1 10.139 -1.621 0.395 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 10.102 0.367 0.039 0.00 0.00 +0.219 C ATOM 26 O LIG 1 11.176 0.567 0.602 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 9.274 1.492 -0.527 0.00 0.00 +0.098 C ATOM 28 C LIG 1 8.332 1.039 -1.627 0.00 0.00 +0.041 C ENDBRANCH 14 20 ENDBRANCH 5 10 BRANCH 1 29 ATOM 29 C LIG 1 -3.960 0.668 -1.536 0.00 0.00 +0.120 C BRANCH 29 31 ATOM 30 C LIG 1 -6.215 -0.552 -1.267 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -4.957 -0.421 -1.899 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -4.606 -1.325 -2.923 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.475 -2.341 -3.317 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.711 -2.472 -2.697 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.076 -1.587 -1.682 0.00 0.00 +0.009 A BRANCH 30 39 ATOM 36 C LIG 1 -6.645 0.245 3.645 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -6.885 0.707 2.238 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -6.484 -0.090 1.156 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -6.658 0.333 -0.176 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -7.256 1.586 -0.400 0.00 0.00 +0.049 A ATOM 41 CL LIG 1 -7.518 2.199 -1.997 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 -7.649 2.391 0.674 0.00 0.00 +0.021 A ATOM 43 C LIG 1 -7.457 1.956 1.986 0.00 0.00 +0.005 A ENDBRANCH 30 39 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 5