REMARK Name = BDB054443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.724 -0.414 2.973 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.831 -0.038 1.966 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.477 -0.539 1.948 0.00 0.00 -0.017 A ATOM 4 C LIG 1 0.887 -1.413 2.961 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.004 -1.773 3.979 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.300 -1.271 3.989 0.00 0.00 +0.045 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.412 -0.145 0.878 0.00 0.00 -0.023 C ATOM 8 C LIG 1 2.493 0.817 1.332 0.00 0.00 +0.146 C ATOM 9 N LIG 1 3.489 1.060 0.300 0.00 0.00 -0.263 N ATOM 10 C LIG 1 4.688 1.626 0.695 0.00 0.00 +0.403 C ATOM 11 O LIG 1 5.018 1.785 1.865 0.00 0.00 -0.226 OA ATOM 12 C LIG 1 3.008 1.119 -1.074 0.00 0.00 +0.116 C ATOM 13 C LIG 1 2.270 -0.164 -1.451 0.00 0.00 +0.050 C ATOM 14 C LIG 1 1.297 -0.621 -0.385 0.00 0.00 -0.052 C BRANCH 10 15 ATOM 15 O LIG 1 5.471 1.985 -0.358 0.00 0.00 -0.450 OA BRANCH 15 16 ATOM 16 C LIG 1 6.732 2.566 0.003 0.00 0.00 +0.236 C BRANCH 16 17 ATOM 17 C LIG 1 7.510 2.904 -1.275 0.00 0.00 +0.021 C ATOM 18 C LIG 1 8.805 3.636 -0.933 0.00 0.00 +0.010 C ATOM 19 C LIG 1 7.810 1.646 -2.094 0.00 0.00 +0.010 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 BRANCH 14 20 ATOM 20 C LIG 1 0.265 -1.626 -0.858 0.00 0.00 +0.151 C BRANCH 20 21 ATOM 21 C LIG 1 -0.841 -0.975 -1.669 0.00 0.00 +0.309 C ATOM 22 O LIG 1 -0.984 0.210 -1.926 0.00 0.00 -0.251 OA BRANCH 21 23 ATOM 23 O LIG 1 -1.716 -1.889 -2.141 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -2.391 -1.355 -2.615 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 O LIG 1 -2.969 0.139 2.877 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.034 -0.558 3.529 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 -5.363 -0.127 2.907 0.00 0.00 +0.100 C BRANCH 27 30 ATOM 28 C LIG 1 -6.660 -3.081 1.900 0.00 0.00 +0.088 C ATOM 29 C LIG 1 -6.087 -1.931 1.182 0.00 0.00 +0.126 A ATOM 30 C LIG 1 -5.559 -0.711 1.551 0.00 0.00 +0.086 A ATOM 31 N LIG 1 -5.162 -0.027 0.425 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 -5.415 -0.855 -0.569 0.00 0.00 +0.228 A ATOM 33 O LIG 1 -5.996 -2.033 -0.178 0.00 0.00 -0.440 OA BRANCH 32 34 ATOM 34 C LIG 1 -5.121 -0.698 -1.990 0.00 0.00 +0.037 A ATOM 35 C LIG 1 -5.433 -1.692 -2.930 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -5.103 -1.528 -4.279 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -4.457 -0.369 -4.705 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.144 0.629 -3.785 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -4.475 0.465 -2.438 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12