REMARK Name = LIG001220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.767 1.444 0.572 0.00 0.00 +0.052 C ATOM 2 C LIG 1 -7.297 1.210 0.448 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -6.607 0.005 0.441 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -7.277 -1.329 0.605 0.00 0.00 +0.045 C ATOM 5 C LIG 1 -5.173 0.211 0.256 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.166 -0.835 0.035 0.00 0.00 +0.076 C ATOM 7 N LIG 1 -3.033 -0.851 0.639 0.00 0.00 -0.271 NA ATOM 8 C LIG 1 -2.587 0.155 1.590 0.00 0.00 +0.183 C ATOM 9 C LIG 1 -2.516 1.525 0.995 0.00 0.00 +0.163 A ATOM 10 N LIG 1 -3.610 2.148 0.411 0.00 0.00 -0.275 N ATOM 11 C LIG 1 -3.135 3.417 0.091 0.00 0.00 +0.135 A ATOM 12 C LIG 1 -3.855 4.456 -0.684 0.00 0.00 +0.088 C ATOM 13 N LIG 1 -1.893 3.546 0.513 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -1.511 2.371 1.086 0.00 0.00 -0.132 NA ATOM 15 C LIG 1 -4.880 1.566 0.304 0.00 0.00 +0.097 A ATOM 16 S LIG 1 -6.250 2.551 0.330 0.00 0.00 -0.075 S ENDROOT BRANCH 6 17 ATOM 17 C LIG 1 -4.432 -1.922 -0.965 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -5.272 -1.728 -2.072 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -5.474 -2.766 -2.992 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.821 -3.987 -2.818 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -5.066 -5.258 -3.955 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -3.964 -4.183 -1.737 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.766 -3.151 -0.815 0.00 0.00 +0.011 A ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 -1.233 -0.288 2.168 0.00 0.00 +0.130 C BRANCH 24 25 ATOM 25 C LIG 1 -0.107 -0.351 1.136 0.00 0.00 +0.220 C ATOM 26 N LIG 1 0.986 0.430 1.491 0.00 0.00 -0.285 N ATOM 27 H LIG 1 0.873 1.038 2.294 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 -0.180 -1.076 0.145 0.00 0.00 -0.275 OA BRANCH 26 29 ATOM 29 C LIG 1 2.222 0.541 0.820 0.00 0.00 +0.034 A ATOM 30 C LIG 1 2.531 -0.136 -0.366 0.00 0.00 +0.027 A ATOM 31 C LIG 1 3.793 0.001 -0.952 0.00 0.00 +0.048 A ATOM 32 C LIG 1 4.750 0.802 -0.333 0.00 0.00 +0.135 A ATOM 33 C LIG 1 4.455 1.514 0.827 0.00 0.00 +0.048 A ATOM 34 C LIG 1 3.190 1.377 1.402 0.00 0.00 +0.027 A BRANCH 32 35 ATOM 35 O LIG 1 6.005 0.920 -0.931 0.00 0.00 -0.395 OA BRANCH 35 36 ATOM 36 C LIG 1 6.976 0.156 -0.298 0.00 0.00 +0.516 C ATOM 37 O LIG 1 6.830 -0.522 0.710 0.00 0.00 -0.202 OA BRANCH 36 38 ATOM 38 O LIG 1 8.133 0.300 -0.994 0.00 0.00 -0.428 OA BRANCH 38 39 ATOM 39 C LIG 1 9.349 -0.343 -0.535 0.00 0.00 +0.109 C ATOM 40 C LIG 1 10.412 0.033 -1.582 0.00 0.00 +0.055 C ATOM 41 C LIG 1 9.212 -1.871 -0.509 0.00 0.00 +0.055 C ATOM 42 C LIG 1 9.789 0.222 0.822 0.00 0.00 +0.055 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 26 29 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 8