REMARK Name = BDB048063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.193 -1.249 0.805 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -0.930 -1.804 1.235 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 1.096 -1.341 1.259 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 2.017 -0.644 0.830 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 1.308 -2.378 2.380 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 0.742 -1.870 3.695 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 2.747 -2.579 2.470 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 3.287 -1.732 2.603 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 3.340 -3.554 1.679 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 2.760 -4.584 1.353 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 4.812 -3.268 1.335 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 4.878 -1.889 0.813 0.00 0.00 -0.300 N ATOM 13 H UNK A 1 4.002 -1.370 0.763 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 5.785 -1.551 -0.171 0.00 0.00 +0.245 C ATOM 15 O UNK A 0 6.588 -2.342 -0.651 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C UNK A 0 5.719 -0.150 -0.682 0.00 0.00 +0.037 A ATOM 17 C UNK A 0 6.337 0.147 -1.898 0.00 0.00 +0.013 A ATOM 18 C UNK A 0 6.337 1.456 -2.394 0.00 0.00 +0.005 A ATOM 19 C UNK A 0 5.727 2.513 -1.691 0.00 0.00 -0.042 A ATOM 20 C UNK A 0 5.104 2.196 -0.472 0.00 0.00 +0.005 A ATOM 21 C UNK A 0 5.103 0.885 0.030 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C UNK A 0 5.776 3.944 -2.255 0.00 0.00 -0.013 C ATOM 23 C UNK A 0 5.071 4.991 -1.364 0.00 0.00 +0.015 C ATOM 24 C UNK A 0 5.095 3.991 -3.640 0.00 0.00 +0.015 C ATOM 25 C UNK A 0 7.248 4.390 -2.401 0.00 0.00 +0.015 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C UNK A 1 5.636 -3.474 2.624 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C UNK A 1 7.144 -3.510 2.523 0.00 0.00 -0.045 A ATOM 28 C UNK A 1 7.804 -4.220 1.514 0.00 0.00 +0.004 A ATOM 29 C UNK A 1 9.200 -4.295 1.490 0.00 0.00 +0.000 A ATOM 30 C UNK A 1 9.950 -3.674 2.484 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 9.309 -2.972 3.501 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 7.915 -2.895 3.524 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C UNK A 1 -0.626 -0.308 -0.220 0.00 0.00 +0.159 C BRANCH 33 36 ATOM 34 N UNK A 1 -2.757 0.778 -0.884 0.00 0.00 -0.302 N ATOM 35 H UNK A 1 -2.276 1.020 -1.742 0.00 0.00 +0.150 HD ATOM 36 C UNK A 1 -2.159 -0.176 -0.084 0.00 0.00 +0.234 C ATOM 37 O UNK A 1 -2.797 -0.875 0.709 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C UNK A 1 -4.214 0.833 -0.947 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C UNK A 1 -4.683 -0.222 -1.968 0.00 0.00 +0.234 C ATOM 40 N UNK A 1 -5.917 -0.763 -1.700 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -6.363 -0.576 -0.803 0.00 0.00 +0.150 HD ATOM 42 O UNK A 1 -4.019 -0.520 -2.959 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C UNK A 1 -6.488 -1.849 -2.508 0.00 0.00 +0.207 C BRANCH 43 44 ATOM 44 C UNK A 1 -7.945 -1.978 -2.078 0.00 0.00 +0.328 C ATOM 45 O UNK A 1 -8.379 -1.686 -0.971 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 O UNK A 1 -8.769 -2.442 -3.035 0.00 0.00 -0.479 OA ATOM 47 H UNK A 1 -9.648 -2.501 -2.608 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 BRANCH 43 48 ATOM 48 C UNK A 1 -5.764 -3.182 -2.277 0.00 0.00 +0.189 C BRANCH 48 49 ATOM 49 O UNK A 1 -6.117 -4.136 -3.274 0.00 0.00 -0.393 OA ATOM 50 H UNK A 1 -5.507 -4.888 -3.179 0.00 0.00 +0.209 HD ENDBRANCH 48 49 ENDBRANCH 43 48 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 51 ATOM 51 C UNK A 1 -4.718 2.210 -1.393 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C UNK A 1 -4.380 3.358 -0.436 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C UNK A 1 -4.826 3.175 1.021 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C UNK A 1 -6.341 2.970 1.171 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N UNK A 1 -6.756 2.732 2.564 0.00 0.00 -0.303 NA BRANCH 55 56 ATOM 56 C UNK A 1 -6.489 3.864 3.472 0.00 0.00 +0.081 C ATOM 57 C UNK A 1 -7.175 5.184 3.131 0.00 0.00 +0.020 C ENDBRANCH 55 56 BRANCH 55 59 ATOM 58 C UNK A 1 -8.345 0.841 2.262 0.00 0.00 +0.020 C ATOM 59 C UNK A 1 -8.164 2.305 2.646 0.00 0.00 +0.081 C ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 38 51 ENDBRANCH 34 38 ENDBRANCH 33 36 BRANCH 33 60 ATOM 60 C UNK A 1 -0.173 -0.698 -1.637 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C UNK A 1 -0.778 -1.997 -2.216 0.00 0.00 -0.015 C ATOM 62 C UNK A 1 -0.112 -3.259 -1.669 0.00 0.00 +0.007 C ATOM 63 C UNK A 1 -0.651 -1.978 -3.744 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 33 60 ENDBRANCH 1 33 TORSDOF 26