REMARK Name = BDB048078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -1.693 0.373 -0.822 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -1.335 0.690 -1.720 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 -0.678 0.022 0.052 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 -0.804 0.024 1.276 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 0.617 -0.468 -0.635 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N UNK A 1 1.660 -0.478 0.383 0.00 0.00 -0.302 N ATOM 7 H UNK A 1 1.347 -0.509 1.350 0.00 0.00 +0.150 HD ATOM 8 C UNK A 1 2.954 -0.090 0.116 0.00 0.00 +0.234 C ATOM 9 O UNK A 1 3.347 0.180 -1.018 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C UNK A 1 3.875 -0.028 1.348 0.00 0.00 +0.156 C ATOM 11 C UNK A 1 3.501 1.147 2.244 0.00 0.00 +0.038 C BRANCH 10 12 ATOM 12 N UNK A 1 5.250 0.089 0.883 0.00 0.00 -0.300 N ATOM 13 H UNK A 1 5.375 0.329 -0.095 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 6.307 -0.364 1.638 0.00 0.00 +0.245 C ATOM 15 O UNK A 0 6.160 -0.872 2.745 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C UNK A 0 7.663 -0.248 1.031 0.00 0.00 +0.037 A ATOM 17 C UNK A 0 8.668 -1.114 1.483 0.00 0.00 +0.013 A ATOM 18 C UNK A 0 9.954 -1.042 0.945 0.00 0.00 +0.001 A ATOM 19 C UNK A 0 10.245 -0.099 -0.040 0.00 0.00 +0.000 A ATOM 20 C UNK A 0 9.255 0.777 -0.483 0.00 0.00 +0.001 A ATOM 21 C UNK A 0 7.965 0.708 0.052 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 22 ATOM 22 C UNK A 1 0.374 -1.872 -1.215 0.00 0.00 +0.034 C BRANCH 22 23 ATOM 23 C UNK A 1 1.496 -2.423 -2.114 0.00 0.00 -0.015 C ATOM 24 C UNK A 1 1.634 -1.629 -3.414 0.00 0.00 +0.007 C ATOM 25 C UNK A 1 1.217 -3.893 -2.442 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 5 22 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C UNK A 1 -2.848 1.172 -0.383 0.00 0.00 +0.159 C BRANCH 26 29 ATOM 27 N UNK A 1 -3.194 3.532 0.339 0.00 0.00 -0.299 N ATOM 28 H UNK A 1 -4.019 3.223 0.844 0.00 0.00 +0.150 HD ATOM 29 C UNK A 1 -2.361 2.644 -0.288 0.00 0.00 +0.234 C ATOM 30 O UNK A 1 -1.323 3.007 -0.845 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C UNK A 1 -2.814 4.940 0.562 0.00 0.00 +0.207 C BRANCH 31 32 ATOM 32 C UNK A 1 -3.712 5.452 1.687 0.00 0.00 +0.330 C ATOM 33 O UNK A 1 -4.763 4.897 2.006 0.00 0.00 -0.249 OA BRANCH 32 35 ATOM 34 C UNK A 1 -3.994 7.087 3.343 0.00 0.00 +0.280 C ATOM 35 O UNK A 1 -3.196 6.556 2.284 0.00 0.00 -0.467 OA ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C UNK A 1 -3.017 5.793 -0.694 0.00 0.00 +0.189 C BRANCH 36 37 ATOM 37 O UNK A 1 -2.273 7.005 -0.607 0.00 0.00 -0.393 OA ATOM 38 H UNK A 1 -2.340 7.454 -1.468 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 29 BRANCH 26 39 ATOM 39 C UNK A 1 -3.598 0.662 0.859 0.00 0.00 +0.032 C BRANCH 39 40 ATOM 40 C UNK A 1 -3.883 -0.845 0.929 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C UNK A 1 -4.602 -1.408 -0.301 0.00 0.00 -0.018 C BRANCH 41 42 ATOM 42 C UNK A 1 -5.108 -2.845 -0.109 0.00 0.00 -0.076 C BRANCH 42 43 ATOM 43 N UNK A 1 -4.131 -3.959 -0.531 0.00 0.00 +0.374 N ATOM 44 C UNK A 1 -3.863 -3.930 -2.032 0.00 0.00 -0.093 C ATOM 45 C UNK A 1 -4.796 -5.302 -0.197 0.00 0.00 -0.093 C ATOM 46 C UNK A 1 -2.811 -3.895 0.222 0.00 0.00 -0.093 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 1 26 TORSDOF 19