REMARK Name = BDB048072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -1.002 2.449 0.460 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -1.512 3.252 0.095 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 0.332 2.708 0.576 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 0.733 3.853 0.348 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 1.299 1.609 1.038 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 1.487 1.691 2.549 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 2.563 1.847 0.353 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 2.815 2.822 0.207 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 3.499 0.858 0.155 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 3.283 -0.322 0.432 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 4.800 1.341 -0.510 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 5.859 0.389 -0.193 0.00 0.00 -0.300 N ATOM 13 H UNK A 1 5.659 -0.592 -0.338 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 7.106 0.808 0.211 0.00 0.00 +0.245 C ATOM 15 O UNK A 0 7.397 1.986 0.388 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C UNK A 0 8.129 -0.252 0.410 0.00 0.00 +0.037 A ATOM 17 C UNK A 0 9.466 0.068 0.162 0.00 0.00 +0.013 A ATOM 18 C UNK A 0 10.469 -0.892 0.332 0.00 0.00 +0.005 A ATOM 19 C UNK A 0 10.166 -2.194 0.763 0.00 0.00 -0.042 A ATOM 20 C UNK A 0 8.812 -2.490 1.024 0.00 0.00 +0.005 A ATOM 21 C UNK A 0 7.803 -1.534 0.852 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C UNK A 0 11.248 -3.270 0.970 0.00 0.00 -0.013 C ATOM 23 C UNK A 0 12.675 -2.798 0.608 0.00 0.00 +0.015 C ATOM 24 C UNK A 0 10.940 -4.499 0.088 0.00 0.00 +0.015 C ATOM 25 C UNK A 0 11.272 -3.702 2.451 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 4.561 1.463 -2.025 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C UNK A 1 5.731 2.030 -2.794 0.00 0.00 -0.045 A ATOM 28 C UNK A 1 6.495 1.208 -3.635 0.00 0.00 +0.004 A ATOM 29 C UNK A 1 7.580 1.731 -4.341 0.00 0.00 +0.000 A ATOM 30 C UNK A 1 7.913 3.078 -4.213 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 7.162 3.903 -3.379 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 6.075 3.383 -2.673 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 -1.669 1.161 0.283 0.00 0.00 +0.159 C BRANCH 33 36 ATOM 34 N UNK A 1 -3.539 0.211 -1.044 0.00 0.00 -0.302 N ATOM 35 H UNK A 1 -3.438 -0.613 -0.471 0.00 0.00 +0.150 HD ATOM 36 C UNK A 1 -2.842 1.355 -0.708 0.00 0.00 +0.234 C ATOM 37 O UNK A 1 -3.114 2.452 -1.195 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C UNK A 1 -4.650 0.286 -1.991 0.00 0.00 +0.159 C BRANCH 38 41 ATOM 39 N UNK A 1 -6.844 1.368 -2.228 0.00 0.00 -0.299 N ATOM 40 H UNK A 1 -6.473 1.710 -3.114 0.00 0.00 +0.150 HD ATOM 41 C UNK A 1 -5.908 0.903 -1.329 0.00 0.00 +0.234 C ATOM 42 O UNK A 1 -6.104 0.890 -0.113 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C UNK A 1 -7.992 2.155 -1.756 0.00 0.00 +0.207 C BRANCH 43 44 ATOM 44 C UNK A 1 -9.020 1.309 -0.989 0.00 0.00 +0.330 C ATOM 45 O UNK A 1 -8.982 0.093 -0.829 0.00 0.00 -0.249 OA BRANCH 44 47 ATOM 46 C UNK A 1 -11.053 1.439 0.192 0.00 0.00 +0.280 C ATOM 47 O UNK A 1 -10.007 2.119 -0.503 0.00 0.00 -0.467 OA ENDBRANCH 44 47 ENDBRANCH 43 44 BRANCH 43 48 ATOM 48 C UNK A 1 -8.688 2.802 -2.962 0.00 0.00 +0.189 C BRANCH 48 49 ATOM 49 O UNK A 1 -7.703 3.359 -3.838 0.00 0.00 -0.393 OA ATOM 50 H UNK A 1 -8.174 3.912 -4.487 0.00 0.00 +0.209 HD ENDBRANCH 48 49 ENDBRANCH 43 48 ENDBRANCH 39 43 ENDBRANCH 38 41 BRANCH 38 51 ATOM 51 C UNK A 1 -4.931 -1.091 -2.631 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C UNK A 1 -6.034 -1.957 -2.001 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C UNK A 1 -5.832 -2.321 -0.527 0.00 0.00 -0.018 C BRANCH 53 54 ATOM 54 C UNK A 1 -7.149 -2.813 0.085 0.00 0.00 -0.076 C BRANCH 54 55 ATOM 55 N UNK A 1 -7.179 -2.750 1.623 0.00 0.00 +0.374 N ATOM 56 C UNK A 1 -8.498 -3.375 2.082 0.00 0.00 -0.093 C ATOM 57 C UNK A 1 -6.030 -3.518 2.248 0.00 0.00 -0.093 C ATOM 58 C UNK A 1 -7.163 -1.295 2.103 0.00 0.00 -0.093 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 38 51 ENDBRANCH 34 38 ENDBRANCH 33 36 BRANCH 33 59 ATOM 59 C UNK A 1 -2.096 0.515 1.612 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 C UNK A 1 -3.276 1.168 2.364 0.00 0.00 -0.015 C ATOM 61 C UNK A 1 -3.650 0.302 3.573 0.00 0.00 +0.007 C ATOM 62 C UNK A 1 -2.987 2.593 2.833 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 33 59 ENDBRANCH 1 33 TORSDOF 24