REMARK Name = LIG000335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.593 -2.166 -1.412 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.411 -0.945 -1.297 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -1.292 -0.114 -0.198 0.00 0.00 +0.227 C ATOM 4 O LIG 1 -0.440 -0.332 0.670 0.00 0.00 -0.275 OA ATOM 5 C LIG 1 -2.522 -0.985 -2.240 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.635 -2.457 -2.637 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.192 -2.929 -2.603 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.607 -1.608 -0.509 0.00 0.00 -0.306 N ATOM 9 H LIG 1 1.038 -1.377 0.307 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.890 -1.821 -1.667 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.373 -1.677 -2.787 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.985 -1.125 -0.523 0.00 0.00 +0.112 C BRANCH 12 13 ATOM 13 C LIG 1 3.641 -1.439 0.818 0.00 0.00 -0.027 A ATOM 14 C LIG 1 4.839 -2.169 0.851 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.467 -2.460 2.064 0.00 0.00 +0.015 A ATOM 16 C LIG 1 4.900 -2.021 3.258 0.00 0.00 +0.018 A ATOM 17 BR LIG 1 5.749 -2.411 4.901 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 3.713 -1.293 3.249 0.00 0.00 +0.015 A ATOM 19 C LIG 1 3.088 -1.001 2.034 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 3.042 0.376 -0.845 0.00 0.00 +0.122 C BRANCH 20 24 ATOM 21 C LIG 1 3.666 3.227 -1.186 0.00 0.00 +0.128 C ATOM 22 N LIG 1 4.647 2.181 -1.336 0.00 0.00 -0.318 N ATOM 23 H LIG 1 5.586 2.424 -1.631 0.00 0.00 +0.148 HD ATOM 24 C LIG 1 4.435 0.832 -1.232 0.00 0.00 +0.215 C ATOM 25 O LIG 1 5.361 0.067 -1.486 0.00 0.00 -0.276 OA ENDBRANCH 20 24 ENDBRANCH 12 20 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 -3.379 -3.196 -1.671 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -4.284 -2.842 -1.645 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -2.224 1.112 -0.115 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 C LIG 1 -3.432 0.715 0.670 0.00 0.00 +0.150 A ATOM 30 O LIG 1 -3.225 0.127 1.881 0.00 0.00 -0.359 OA ATOM 31 N LIG 1 -4.442 -0.165 2.466 0.00 0.00 -0.083 NA ATOM 32 C LIG 1 -5.374 0.269 1.610 0.00 0.00 +0.081 A ATOM 33 C LIG 1 -6.811 0.122 1.931 0.00 0.00 +0.069 C ATOM 34 C LIG 1 -4.786 0.830 0.455 0.00 0.00 +0.071 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -1.496 2.332 0.517 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -0.299 2.760 -0.345 0.00 0.00 +0.008 C ATOM 37 C LIG 1 -2.427 3.540 0.685 0.00 0.00 +0.008 C ENDBRANCH 28 35 ENDBRANCH 3 28 TORSDOF 9