REMARK Name = BDB058933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.982 0.005 0.201 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 0.048 0.477 1.115 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -0.063 0.216 2.091 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 1.032 1.354 0.732 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 1.132 1.779 -0.418 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 1.976 1.802 1.866 0.00 0.00 +0.156 C ATOM 7 C UNK A 1 1.236 2.700 2.849 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N UNK A 1 3.089 2.529 1.262 0.00 0.00 -0.303 N ATOM 9 H UNK A 1 2.815 3.278 0.637 0.00 0.00 +0.149 HD ATOM 10 C UNK A 1 4.263 1.875 0.946 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 4.535 0.744 1.350 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C UNK A 1 5.211 2.675 0.032 0.00 0.00 +0.156 C ATOM 13 C UNK A 1 4.685 2.688 -1.399 0.00 0.00 +0.038 C BRANCH 12 14 ATOM 14 N UNK A 1 6.530 2.061 0.104 0.00 0.00 -0.300 N ATOM 15 H UNK A 1 6.550 1.071 0.323 0.00 0.00 +0.150 HD ATOM 16 C UNK A 0 7.675 2.749 -0.219 0.00 0.00 +0.245 C ATOM 17 O UNK A 0 7.667 3.913 -0.604 0.00 0.00 -0.270 OA BRANCH 16 18 ATOM 18 C UNK A 0 8.958 2.002 -0.103 0.00 0.00 +0.037 A ATOM 19 C UNK A 0 10.041 2.421 -0.878 0.00 0.00 +0.013 A ATOM 20 C UNK A 0 11.268 1.756 -0.795 0.00 0.00 +0.005 A ATOM 21 C UNK A 0 11.454 0.658 0.068 0.00 0.00 -0.042 A ATOM 22 C UNK A 0 10.355 0.261 0.850 0.00 0.00 +0.005 A ATOM 23 C UNK A 0 9.123 0.925 0.771 0.00 0.00 +0.013 A BRANCH 21 24 ATOM 24 C UNK A 0 12.821 -0.046 0.136 0.00 0.00 -0.013 C ATOM 25 C UNK A 0 12.864 -1.233 1.124 0.00 0.00 +0.015 C ATOM 26 C UNK A 0 13.902 0.962 0.584 0.00 0.00 +0.015 C ATOM 27 C UNK A 0 13.190 -0.599 -1.258 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 28 N UNK A 1 -3.390 -0.494 0.275 0.00 0.00 -0.302 N ATOM 29 H UNK A 1 -3.263 -0.726 -0.705 0.00 0.00 +0.150 HD ATOM 30 C UNK A 1 -2.244 -0.325 1.022 0.00 0.00 +0.234 C ATOM 31 O UNK A 1 -2.219 -0.410 2.250 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C UNK A 1 -4.609 -1.029 0.874 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C UNK A 1 -4.732 -2.515 0.476 0.00 0.00 +0.234 C ATOM 34 N UNK A 1 -5.637 -3.240 1.222 0.00 0.00 -0.299 N ATOM 35 H UNK A 1 -6.315 -2.708 1.757 0.00 0.00 +0.150 HD ATOM 36 O UNK A 1 -4.100 -2.994 -0.465 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C UNK A 1 -6.112 -4.547 0.738 0.00 0.00 +0.207 C BRANCH 37 38 ATOM 38 C UNK A 1 -7.367 -4.268 -0.087 0.00 0.00 +0.330 C ATOM 39 O UNK A 1 -8.165 -3.372 0.181 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 O UNK A 1 -7.477 -5.126 -1.135 0.00 0.00 -0.467 OA ATOM 41 C UNK A 1 -8.623 -4.907 -1.957 0.00 0.00 +0.280 C ENDBRANCH 38 40 ENDBRANCH 37 38 BRANCH 37 42 ATOM 42 C UNK A 1 -6.478 -5.465 1.906 0.00 0.00 +0.189 C BRANCH 42 43 ATOM 43 O UNK A 1 -6.610 -6.814 1.472 0.00 0.00 -0.393 OA ATOM 44 H UNK A 1 -6.771 -7.361 2.261 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C UNK A 1 -5.843 -0.219 0.446 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C UNK A 1 -6.102 -0.220 -1.067 0.00 0.00 +0.004 C BRANCH 46 47 ATOM 47 C UNK A 1 -7.393 0.510 -1.461 0.00 0.00 +0.015 C BRANCH 47 48 ATOM 48 C UNK A 1 -7.349 2.019 -1.173 0.00 0.00 +0.084 C BRANCH 48 49 ATOM 49 N UNK A 1 -8.466 2.770 -1.772 0.00 0.00 -0.303 NA BRANCH 49 50 ATOM 50 C UNK A 1 -9.800 2.298 -1.360 0.00 0.00 +0.081 C ATOM 51 C UNK A 1 -10.111 2.369 0.132 0.00 0.00 +0.020 C ENDBRANCH 49 50 BRANCH 49 53 ATOM 52 C UNK A 1 -7.200 4.836 -2.389 0.00 0.00 +0.020 C ATOM 53 C UNK A 1 -8.329 4.222 -1.567 0.00 0.00 +0.081 C ENDBRANCH 49 53 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 28 32 ENDBRANCH 1 30 BRANCH 1 54 ATOM 54 C UNK A 1 -0.515 -1.167 -0.681 0.00 0.00 +0.034 C BRANCH 54 55 ATOM 55 C UNK A 1 -0.359 -2.540 0.011 0.00 0.00 -0.015 C ATOM 56 C UNK A 1 -0.103 -3.616 -1.051 0.00 0.00 +0.007 C ATOM 57 C UNK A 1 0.768 -2.572 1.044 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 24