REMARK Name = BDB048044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.074 -0.723 -0.671 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 0.935 0.197 -0.160 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 0.777 0.564 0.775 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 1.976 0.655 -0.926 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 2.147 0.311 -2.097 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 2.927 1.634 -0.215 0.00 0.00 +0.156 C ATOM 7 C UNK A 1 2.251 2.971 0.046 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N UNK A 1 4.094 1.802 -1.073 0.00 0.00 -0.303 N ATOM 9 H UNK A 1 3.948 1.608 -2.060 0.00 0.00 +0.149 HD ATOM 10 C UNK A 1 5.368 1.880 -0.565 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 5.594 1.973 0.643 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C UNK A 1 6.496 1.861 -1.618 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N UNK A 1 7.754 2.138 -0.929 0.00 0.00 -0.300 N ATOM 14 H UNK A 1 7.787 1.866 0.047 0.00 0.00 +0.150 HD ATOM 15 C UNK A 0 8.873 2.578 -1.591 0.00 0.00 +0.245 C ATOM 16 O UNK A 0 8.894 2.775 -2.802 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C UNK A 0 10.101 2.777 -0.772 0.00 0.00 +0.037 A ATOM 18 C UNK A 0 11.344 2.699 -1.414 0.00 0.00 +0.013 A ATOM 19 C UNK A 0 12.523 2.878 -0.689 0.00 0.00 +0.001 A ATOM 20 C UNK A 0 12.466 3.142 0.678 0.00 0.00 +0.000 A ATOM 21 C UNK A 0 11.232 3.234 1.322 0.00 0.00 +0.001 A ATOM 22 C UNK A 0 10.049 3.056 0.600 0.00 0.00 +0.013 A ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 23 ATOM 23 C UNK A 1 6.528 0.553 -2.432 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C UNK A 1 6.696 -0.707 -1.610 0.00 0.00 -0.045 A ATOM 25 C UNK A 1 5.582 -1.470 -1.235 0.00 0.00 +0.004 A ATOM 26 C UNK A 1 5.740 -2.622 -0.462 0.00 0.00 +0.000 A ATOM 27 C UNK A 1 7.012 -3.025 -0.061 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 8.128 -2.279 -0.435 0.00 0.00 +0.000 A ATOM 29 C UNK A 1 7.971 -1.127 -1.207 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 12 23 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 32 ATOM 30 N UNK A 1 -2.410 -1.347 -0.192 0.00 0.00 -0.302 N ATOM 31 H UNK A 1 -2.380 -1.883 -1.056 0.00 0.00 +0.150 HD ATOM 32 C UNK A 1 -1.329 -0.611 0.219 0.00 0.00 +0.234 C ATOM 33 O UNK A 1 -1.357 0.106 1.221 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C UNK A 1 -3.679 -1.358 0.532 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C UNK A 1 -4.303 -2.738 0.250 0.00 0.00 +0.234 C ATOM 36 N UNK A 1 -5.013 -3.285 1.296 0.00 0.00 -0.299 N ATOM 37 H UNK A 1 -5.353 -2.648 2.009 0.00 0.00 +0.150 HD ATOM 38 O UNK A 1 -4.158 -3.305 -0.832 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C UNK A 1 -5.800 -4.516 1.109 0.00 0.00 +0.207 C BRANCH 39 40 ATOM 40 C UNK A 1 -7.234 -4.096 0.798 0.00 0.00 +0.330 C ATOM 41 O UNK A 1 -7.790 -3.139 1.332 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 O UNK A 1 -7.804 -4.916 -0.126 0.00 0.00 -0.467 OA ATOM 43 C UNK A 1 -9.149 -4.577 -0.460 0.00 0.00 +0.280 C ENDBRANCH 40 42 ENDBRANCH 39 40 BRANCH 39 44 ATOM 44 C UNK A 1 -5.801 -5.359 2.387 0.00 0.00 +0.189 C BRANCH 44 45 ATOM 45 O UNK A 1 -6.231 -6.690 2.119 0.00 0.00 -0.393 OA ATOM 46 H UNK A 1 -6.152 -7.194 2.949 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C UNK A 1 -4.575 -0.213 0.042 0.00 0.00 +0.032 C BRANCH 47 48 ATOM 48 C UNK A 1 -5.779 0.045 0.952 0.00 0.00 +0.004 C BRANCH 48 49 ATOM 49 C UNK A 1 -6.701 1.162 0.445 0.00 0.00 +0.015 C BRANCH 49 50 ATOM 50 C UNK A 1 -6.061 2.558 0.509 0.00 0.00 +0.084 C BRANCH 50 51 ATOM 51 N UNK A 1 -6.974 3.611 0.023 0.00 0.00 -0.303 NA BRANCH 51 52 ATOM 52 C UNK A 1 -8.090 3.848 0.955 0.00 0.00 +0.081 C ATOM 53 C UNK A 1 -9.414 3.615 0.240 0.00 0.00 +0.020 C ENDBRANCH 51 52 BRANCH 51 55 ATOM 54 C UNK A 1 -7.027 5.876 -1.038 0.00 0.00 +0.020 C ATOM 55 C UNK A 1 -6.217 4.845 -0.257 0.00 0.00 +0.081 C ENDBRANCH 51 55 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 30 34 ENDBRANCH 1 32 BRANCH 1 56 ATOM 56 C UNK A 1 0.457 -2.161 -0.829 0.00 0.00 +0.034 C BRANCH 56 57 ATOM 57 C UNK A 1 1.251 -2.751 0.358 0.00 0.00 -0.015 C ATOM 58 C UNK A 1 0.426 -2.879 1.637 0.00 0.00 +0.007 C ATOM 59 C UNK A 1 1.796 -4.130 -0.034 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 25