REMARK Name = BDB048071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.077 -0.915 0.630 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 2.530 -0.807 0.130 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 2.524 -1.821 0.200 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 1.326 -0.140 0.121 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 1.261 1.054 -0.184 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 3.680 -0.268 -0.588 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N UNK A 1 5.032 -1.066 -2.487 0.00 0.00 -0.299 N ATOM 8 H UNK A 1 5.226 -0.081 -2.622 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 4.316 -1.436 -1.369 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 4.249 -2.595 -0.963 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 5.958 -2.016 -3.116 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 C UNK A 1 7.313 -1.868 -2.414 0.00 0.00 +0.330 C ATOM 13 O UNK A 1 7.623 -0.928 -1.687 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C UNK A 1 9.417 -2.875 -2.120 0.00 0.00 +0.280 C ATOM 15 O UNK A 1 8.134 -2.905 -2.748 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C UNK A 1 6.144 -1.724 -4.608 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 O UNK A 1 6.570 -2.877 -5.330 0.00 0.00 -0.393 OA ATOM 18 H UNK A 1 7.390 -3.217 -4.928 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 4.744 0.301 0.364 0.00 0.00 +0.032 C BRANCH 19 20 ATOM 20 C UNK A 1 4.296 1.564 1.105 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C UNK A 1 5.341 2.078 2.108 0.00 0.00 -0.018 C BRANCH 21 22 ATOM 22 C UNK A 1 6.634 2.546 1.436 0.00 0.00 -0.076 C BRANCH 22 23 ATOM 23 N UNK A 1 7.654 3.160 2.416 0.00 0.00 +0.374 N ATOM 24 C UNK A 1 7.114 4.434 3.060 0.00 0.00 -0.093 C ATOM 25 C UNK A 1 8.058 2.169 3.500 0.00 0.00 -0.093 C ATOM 26 C UNK A 1 8.905 3.525 1.613 0.00 0.00 -0.093 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N UNK A 1 -1.103 -0.342 -0.026 0.00 0.00 -0.302 N ATOM 28 H UNK A 1 -1.424 0.545 0.349 0.00 0.00 +0.150 HD ATOM 29 C UNK A 1 -1.305 -0.503 -1.390 0.00 0.00 +0.234 C ATOM 30 O UNK A 1 -0.548 -1.153 -2.106 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C UNK A 1 -2.502 0.286 -1.949 0.00 0.00 +0.156 C ATOM 32 C UNK A 1 -2.125 1.755 -2.108 0.00 0.00 +0.038 C BRANCH 31 33 ATOM 33 N UNK A 1 -3.641 0.108 -1.047 0.00 0.00 -0.303 N ATOM 34 H UNK A 1 -3.489 -0.410 -0.190 0.00 0.00 +0.149 HD ATOM 35 C UNK A 1 -4.929 0.419 -1.428 0.00 0.00 +0.234 C ATOM 36 O UNK A 1 -5.201 0.934 -2.510 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C UNK A 1 -6.013 -0.012 -0.423 0.00 0.00 +0.163 C BRANCH 37 38 ATOM 38 N UNK A 1 -7.124 0.929 -0.520 0.00 0.00 -0.300 N ATOM 39 H UNK A 1 -7.532 1.039 -1.442 0.00 0.00 +0.150 HD ATOM 40 C UNK A 0 -7.229 1.988 0.355 0.00 0.00 +0.245 C ATOM 41 O UNK A 0 -6.455 2.163 1.289 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C UNK A 0 -8.341 2.945 0.097 0.00 0.00 +0.037 A ATOM 43 C UNK A 0 -9.514 2.550 -0.561 0.00 0.00 +0.013 A ATOM 44 C UNK A 0 -10.540 3.474 -0.776 0.00 0.00 +0.001 A ATOM 45 C UNK A 0 -10.402 4.788 -0.327 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -9.245 5.180 0.346 0.00 0.00 +0.001 A ATOM 47 C UNK A 0 -8.216 4.260 0.562 0.00 0.00 +0.013 A ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 48 ATOM 48 C UNK A 1 -6.443 -1.447 -0.771 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C UNK A 1 -7.537 -2.063 0.076 0.00 0.00 -0.045 A ATOM 50 C UNK A 1 -8.320 -3.090 -0.479 0.00 0.00 +0.004 A ATOM 51 C UNK A 1 -9.325 -3.709 0.268 0.00 0.00 +0.000 A ATOM 52 C UNK A 1 -9.557 -3.317 1.584 0.00 0.00 +0.000 A ATOM 53 C UNK A 1 -8.782 -2.308 2.152 0.00 0.00 +0.000 A ATOM 54 C UNK A 1 -7.774 -1.690 1.407 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 37 48 ENDBRANCH 35 37 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 55 ATOM 55 C UNK A 1 0.144 -2.450 0.538 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C UNK A 1 -1.160 -3.188 0.910 0.00 0.00 -0.015 C ATOM 57 C UNK A 1 -0.967 -4.698 0.740 0.00 0.00 +0.007 C ATOM 58 C UNK A 1 -1.616 -2.883 2.338 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 23