REMARK Name = BDB048058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.159 -1.453 -0.450 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -3.618 -1.533 -0.668 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -3.446 -2.236 -1.379 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 -2.558 -1.113 0.103 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 -2.704 -0.472 1.145 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 -4.984 -1.499 -0.152 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N UNK A 1 -6.448 -3.140 0.961 0.00 0.00 -0.299 N ATOM 8 H UNK A 1 -6.554 -2.414 1.662 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 -5.407 -2.965 0.072 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 -4.887 -3.897 -0.540 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 -6.834 -4.491 1.409 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 C UNK A 1 -5.763 -5.002 2.386 0.00 0.00 +0.330 C ATOM 13 O UNK A 1 -5.077 -4.254 3.079 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C UNK A 1 -4.746 -6.873 3.361 0.00 0.00 +0.280 C ATOM 15 O UNK A 1 -5.718 -6.360 2.449 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C UNK A 1 -7.144 -5.456 0.255 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 O UNK A 1 -8.230 -6.316 0.611 0.00 0.00 -0.393 OA ATOM 18 H UNK A 1 -8.350 -6.937 -0.130 0.00 0.00 +0.209 HD ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 19 ATOM 19 C UNK A 1 -5.948 -0.837 -1.142 0.00 0.00 +0.032 C BRANCH 19 20 ATOM 20 C UNK A 1 -5.603 0.612 -1.504 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C UNK A 1 -5.635 1.566 -0.306 0.00 0.00 +0.015 C BRANCH 21 22 ATOM 22 C UNK A 1 -5.338 3.021 -0.694 0.00 0.00 +0.081 C BRANCH 22 23 ATOM 23 N UNK A 1 -6.263 3.590 -1.677 0.00 0.00 -0.313 NA ATOM 24 H UNK A 1 -5.856 4.455 -2.031 0.00 0.00 +0.122 HD BRANCH 23 25 ATOM 25 C UNK A 1 -7.593 3.870 -1.143 0.00 0.00 +0.057 C ATOM 26 C UNK A 1 -8.620 4.300 -2.225 0.00 0.00 +0.006 C ATOM 27 C UNK A 1 -9.726 4.894 -1.345 0.00 0.00 +0.008 C ATOM 28 C UNK A 1 -8.793 5.926 -0.714 0.00 0.00 -0.009 C ATOM 29 C UNK A 1 -8.257 6.664 -1.952 0.00 0.00 +0.004 C ATOM 30 C UNK A 1 -8.159 5.548 -3.001 0.00 0.00 +0.005 C ATOM 31 C UNK A 1 -7.665 5.047 -0.142 0.00 0.00 +0.022 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 32 ATOM 32 N UNK A 1 -0.172 -0.751 0.362 0.00 0.00 -0.302 N ATOM 33 H UNK A 1 -0.500 -0.404 1.261 0.00 0.00 +0.150 HD ATOM 34 C UNK A 1 1.073 -0.412 -0.102 0.00 0.00 +0.234 C ATOM 35 O UNK A 1 1.484 -0.732 -1.218 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C UNK A 1 1.929 0.414 0.877 0.00 0.00 +0.156 C ATOM 37 C UNK A 1 1.327 1.801 1.073 0.00 0.00 +0.038 C BRANCH 36 38 ATOM 38 N UNK A 1 3.277 0.490 0.325 0.00 0.00 -0.303 N ATOM 39 H UNK A 1 3.378 0.195 -0.641 0.00 0.00 +0.149 HD ATOM 40 C UNK A 1 4.371 0.810 1.100 0.00 0.00 +0.234 C ATOM 41 O UNK A 1 4.243 1.138 2.280 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C UNK A 1 5.728 0.810 0.351 0.00 0.00 +0.163 C BRANCH 42 43 ATOM 43 N UNK A 1 6.792 1.287 1.230 0.00 0.00 -0.302 N ATOM 44 H UNK A 1 7.200 2.202 1.043 0.00 0.00 +0.150 HD ATOM 45 C UNK A 0 7.347 0.548 2.249 0.00 0.00 +0.231 C ATOM 46 O UNK A 0 7.027 -0.605 2.526 0.00 0.00 -0.274 OA BRANCH 45 47 ATOM 47 C UNK A 0 8.466 1.282 2.989 0.00 0.00 +0.200 C BRANCH 47 48 ATOM 48 N UNK A 0 9.654 1.360 2.152 0.00 0.00 -0.303 N ATOM 49 H UNK A 0 10.178 0.503 2.026 0.00 0.00 +0.150 HD ATOM 50 C UNK A 0 9.767 2.334 1.180 0.00 0.00 +0.244 C ATOM 51 O UNK A 0 8.918 3.200 1.000 0.00 0.00 -0.270 OA BRANCH 50 52 ATOM 52 C UNK A 0 10.961 2.245 0.298 0.00 0.00 +0.037 A ATOM 53 C UNK A 0 10.863 2.718 -1.015 0.00 0.00 +0.013 A ATOM 54 C UNK A 0 11.964 2.649 -1.869 0.00 0.00 +0.001 A ATOM 55 C UNK A 0 13.169 2.120 -1.410 0.00 0.00 +0.000 A ATOM 56 C UNK A 0 13.278 1.663 -0.097 0.00 0.00 +0.001 A ATOM 57 C UNK A 0 12.177 1.725 0.760 0.00 0.00 +0.013 A ENDBRANCH 50 52 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 58 ATOM 58 C UNK A 1 6.029 -0.536 -0.337 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C UNK A 1 7.329 -0.536 -1.115 0.00 0.00 -0.045 A ATOM 60 C UNK A 1 7.431 0.144 -2.336 0.00 0.00 +0.004 A ATOM 61 C UNK A 1 8.638 0.159 -3.037 0.00 0.00 +0.000 A ATOM 62 C UNK A 1 9.752 -0.504 -2.525 0.00 0.00 +0.000 A ATOM 63 C UNK A 1 9.661 -1.185 -1.313 0.00 0.00 +0.000 A ATOM 64 C UNK A 1 8.455 -1.204 -0.613 0.00 0.00 +0.004 A ENDBRANCH 58 59 ENDBRANCH 42 58 ENDBRANCH 40 42 ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 32 BRANCH 1 65 ATOM 65 C UNK A 1 -0.870 -2.960 -0.562 0.00 0.00 +0.034 C BRANCH 65 66 ATOM 66 C UNK A 1 -0.552 -3.715 0.750 0.00 0.00 -0.015 C ATOM 67 C UNK A 1 -0.098 -5.141 0.415 0.00 0.00 +0.007 C ATOM 68 C UNK A 1 -1.735 -3.778 1.714 0.00 0.00 +0.007 C ENDBRANCH 65 66 ENDBRANCH 1 65 TORSDOF 26