REMARK Name = BDB048062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 0.219 0.149 0.269 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 0.110 0.076 1.278 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 0.804 1.304 -0.224 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 0.746 1.609 -1.411 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C UNK A 1 -0.783 -0.561 -0.529 0.00 0.00 +0.159 C BRANCH 5 8 ATOM 6 N UNK A 1 -3.220 -0.834 -0.510 0.00 0.00 -0.302 N ATOM 7 H UNK A 1 -3.129 -0.929 -1.520 0.00 0.00 +0.150 HD ATOM 8 C UNK A 1 -2.109 -0.593 0.257 0.00 0.00 +0.234 C ATOM 9 O UNK A 1 -2.149 -0.441 1.477 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C UNK A 1 -4.561 -1.034 0.032 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C UNK A 1 -5.459 -1.491 -1.139 0.00 0.00 +0.234 C ATOM 12 N UNK A 1 -6.709 -1.937 -0.799 0.00 0.00 -0.299 N ATOM 13 H UNK A 1 -6.989 -1.958 0.179 0.00 0.00 +0.150 HD ATOM 14 O UNK A 1 -5.072 -1.450 -2.309 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C UNK A 1 -7.761 -2.216 -1.793 0.00 0.00 +0.207 C BRANCH 15 16 ATOM 16 C UNK A 1 -9.057 -2.502 -1.043 0.00 0.00 +0.330 C ATOM 17 O UNK A 1 -9.102 -2.913 0.113 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O UNK A 1 -10.142 -2.235 -1.826 0.00 0.00 -0.467 OA ATOM 19 C UNK A 1 -11.394 -2.462 -1.177 0.00 0.00 +0.280 C ENDBRANCH 16 18 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C UNK A 1 -7.440 -3.410 -2.703 0.00 0.00 +0.189 C BRANCH 20 21 ATOM 21 O UNK A 1 -6.601 -3.033 -3.795 0.00 0.00 -0.393 OA ATOM 22 H UNK A 1 -5.852 -2.516 -3.425 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C UNK A 1 -5.146 0.207 0.730 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C UNK A 1 -5.269 1.433 -0.183 0.00 0.00 +0.004 C BRANCH 24 25 ATOM 25 C UNK A 1 -5.793 2.693 0.524 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C UNK A 1 -7.322 2.757 0.690 0.00 0.00 +0.084 C BRANCH 26 27 ATOM 27 N UNK A 1 -7.917 1.744 1.576 0.00 0.00 -0.303 NA BRANCH 27 29 ATOM 28 C UNK A 1 -9.918 1.175 0.194 0.00 0.00 +0.020 C ATOM 29 C UNK A 1 -9.389 1.746 1.506 0.00 0.00 +0.081 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C UNK A 1 -7.458 1.843 2.977 0.00 0.00 +0.081 C ATOM 31 C UNK A 1 -7.807 3.127 3.727 0.00 0.00 +0.020 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 32 ATOM 32 C UNK A 1 -0.318 -1.948 -1.002 0.00 0.00 +0.034 C BRANCH 32 33 ATOM 33 C UNK A 1 -0.590 -3.160 -0.083 0.00 0.00 -0.015 C ATOM 34 C UNK A 1 -0.190 -4.449 -0.810 0.00 0.00 +0.007 C ATOM 35 C UNK A 1 0.138 -3.095 1.255 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 5 32 ENDBRANCH 1 5 BRANCH 3 36 ATOM 36 C UNK A 1 1.363 2.246 0.873 0.00 0.00 +0.161 C BRANCH 36 37 ATOM 37 N UNK A 1 2.124 1.580 1.944 0.00 0.00 -0.302 N ATOM 38 H UNK A 1 2.013 2.032 2.847 0.00 0.00 +0.150 HD ATOM 39 C UNK A 1 3.403 1.102 1.867 0.00 0.00 +0.234 C ATOM 40 O UNK A 1 4.120 1.238 2.866 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C UNK A 1 3.886 0.306 0.642 0.00 0.00 +0.163 C BRANCH 41 42 ATOM 42 N UNK A 1 5.342 0.458 0.601 0.00 0.00 -0.300 N ATOM 43 H UNK A 1 5.808 0.513 1.498 0.00 0.00 +0.150 HD ATOM 44 C UNK A 0 6.027 0.753 -0.556 0.00 0.00 +0.245 C ATOM 45 O UNK A 0 5.473 0.955 -1.631 0.00 0.00 -0.270 OA BRANCH 44 46 ATOM 46 C UNK A 0 7.511 0.848 -0.444 0.00 0.00 +0.037 A ATOM 47 C UNK A 0 8.210 1.544 -1.435 0.00 0.00 +0.013 A ATOM 48 C UNK A 0 9.606 1.641 -1.387 0.00 0.00 +0.005 A ATOM 49 C UNK A 0 10.345 1.039 -0.354 0.00 0.00 -0.042 A ATOM 50 C UNK A 0 9.623 0.335 0.631 0.00 0.00 +0.005 A ATOM 51 C UNK A 0 8.227 0.234 0.588 0.00 0.00 +0.013 A BRANCH 49 52 ATOM 52 C UNK A 0 11.880 1.112 -0.280 0.00 0.00 -0.013 C ATOM 53 C UNK A 0 12.308 1.792 1.038 0.00 0.00 +0.015 C ATOM 54 C UNK A 0 12.525 1.910 -1.435 0.00 0.00 +0.015 C ATOM 55 C UNK A 0 12.469 -0.315 -0.329 0.00 0.00 +0.015 C ENDBRANCH 49 52 ENDBRANCH 44 46 ENDBRANCH 41 42 BRANCH 41 56 ATOM 56 C UNK A 1 3.494 -1.163 0.862 0.00 0.00 +0.067 C BRANCH 56 57 ATOM 57 C UNK A 1 3.869 -2.152 -0.220 0.00 0.00 -0.045 A ATOM 58 C UNK A 1 3.692 -1.867 -1.580 0.00 0.00 +0.004 A ATOM 59 C UNK A 1 3.992 -2.823 -2.553 0.00 0.00 +0.000 A ATOM 60 C UNK A 1 4.455 -4.081 -2.180 0.00 0.00 +0.000 A ATOM 61 C UNK A 1 4.638 -4.379 -0.831 0.00 0.00 +0.000 A ATOM 62 C UNK A 1 4.340 -3.425 0.142 0.00 0.00 +0.004 A ENDBRANCH 56 57 ENDBRANCH 41 56 ENDBRANCH 39 41 ENDBRANCH 36 37 BRANCH 36 63 ATOM 63 C UNK A 1 1.990 3.588 0.405 0.00 0.00 +0.012 C ATOM 64 C UNK A 1 3.185 3.468 -0.537 0.00 0.00 +0.009 C ATOM 65 C UNK A 1 0.935 4.511 -0.222 0.00 0.00 +0.009 C ENDBRANCH 36 63 ENDBRANCH 3 36 TORSDOF 27