REMARK Name = LIG000520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.270 -2.128 -0.796 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.953 -2.433 -1.065 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.211 -2.189 -0.207 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.405 -2.793 -0.968 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.770 -3.604 -2.095 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.531 -2.863 -2.388 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -3.122 -2.164 -1.689 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.467 -0.680 -0.016 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.285 -0.388 1.052 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.724 -1.129 1.579 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.011 0.173 -0.773 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.670 0.970 1.364 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.072 1.235 0.880 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.304 1.547 -0.466 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.605 1.754 -0.933 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.702 1.646 -0.067 0.00 0.00 -0.016 A ATOM 17 C LIG 1 5.465 1.333 1.279 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.165 1.125 1.748 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.068 1.862 -0.558 0.00 0.00 +0.001 A ATOM 20 C LIG 1 7.841 0.838 -1.141 0.00 0.00 +0.050 A ATOM 21 CL LIG 1 7.233 -0.773 -1.317 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 9.140 1.089 -1.597 0.00 0.00 +0.040 A ATOM 23 C LIG 1 9.679 2.367 -1.473 0.00 0.00 +0.042 A ATOM 24 CL LIG 1 11.276 2.677 -2.031 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 8.936 3.395 -0.900 0.00 0.00 +0.020 A ATOM 26 C LIG 1 7.639 3.143 -0.446 0.00 0.00 +0.011 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 0.508 -4.926 -1.617 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -0.349 -4.909 -1.154 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.659 -1.732 0.653 0.00 0.00 +0.165 C BRANCH 29 31 ATOM 30 C LIG 1 -4.961 -2.915 0.675 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -3.585 -2.775 1.353 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -3.816 -2.346 2.819 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -2.899 -4.157 1.368 0.00 0.00 +0.013 C ENDBRANCH 29 31 BRANCH 29 34 ATOM 34 N LIG 1 -3.269 -0.413 0.559 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.899 -0.248 -0.223 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.739 0.689 1.191 0.00 0.00 +0.251 C ATOM 37 O LIG 1 -1.867 0.609 2.052 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.295 1.961 0.777 0.00 0.00 +0.117 A ATOM 39 C LIG 1 -4.254 2.220 -0.185 0.00 0.00 +0.226 A ATOM 40 O LIG 1 -4.955 1.405 -0.983 0.00 0.00 -0.476 OA ATOM 41 C LIG 1 -5.629 2.041 -2.079 0.00 0.00 +0.232 C ATOM 42 C LIG 1 -6.351 3.313 -1.643 0.00 0.00 +0.064 C ATOM 43 C LIG 1 -5.344 4.286 -1.044 0.00 0.00 +0.150 C ATOM 44 N LIG 1 -4.424 3.579 -0.179 0.00 0.00 -0.232 N ATOM 45 N LIG 1 -3.641 4.233 0.692 0.00 0.00 -0.176 NA ATOM 46 C LIG 1 -2.953 3.244 1.273 0.00 0.00 +0.151 A ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 9