REMARK Name = BDB048050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.414 -1.240 0.342 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -0.709 -0.281 0.224 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 0.634 -1.725 -0.412 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 1.014 -2.894 -0.360 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 1.292 -0.692 -1.353 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 0.366 -0.376 -2.519 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 2.544 -1.266 -1.835 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 2.444 -2.139 -2.343 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 3.688 -1.143 -1.067 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 3.783 -0.344 -0.134 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 4.810 -2.143 -1.415 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 6.057 -1.637 -0.846 0.00 0.00 -0.303 N ATOM 13 H UNK A 1 5.986 -1.215 0.073 0.00 0.00 +0.149 HD ATOM 14 C UNK A 0 7.143 -1.321 -1.630 0.00 0.00 +0.218 C ATOM 15 O UNK A 0 7.160 -1.480 -2.848 0.00 0.00 -0.275 OA BRANCH 14 16 ATOM 16 C UNK A 0 8.337 -0.799 -0.851 0.00 0.00 +0.130 C BRANCH 16 17 ATOM 17 C UNK A 0 8.617 0.662 -1.090 0.00 0.00 -0.039 A ATOM 18 C UNK A 0 8.192 1.634 -0.180 0.00 0.00 +0.004 A ATOM 19 C UNK A 0 8.479 2.989 -0.393 0.00 0.00 +0.004 A ATOM 20 C UNK A 0 9.194 3.418 -1.523 0.00 0.00 -0.042 A ATOM 21 C UNK A 0 9.597 2.428 -2.439 0.00 0.00 +0.004 A ATOM 22 C UNK A 0 9.312 1.075 -2.230 0.00 0.00 +0.004 A BRANCH 20 23 ATOM 23 C UNK A 0 9.541 4.894 -1.778 0.00 0.00 -0.013 C ATOM 24 C UNK A 0 11.074 5.065 -1.848 0.00 0.00 +0.015 C ATOM 25 C UNK A 0 9.026 5.855 -0.682 0.00 0.00 +0.015 C ATOM 26 C UNK A 0 8.919 5.351 -3.116 0.00 0.00 +0.015 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C UNK A 1 4.436 -3.518 -0.827 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 5.462 -4.620 -0.977 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 5.666 -5.517 0.083 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 6.581 -6.566 -0.033 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 7.294 -6.741 -1.216 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 7.091 -5.868 -2.283 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 6.176 -4.819 -2.167 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C UNK A 1 -1.192 -2.115 1.222 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -3.401 -1.015 0.914 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -3.131 -0.462 1.717 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -2.639 -2.152 0.688 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -3.066 -3.096 0.027 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -4.853 -1.083 0.651 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 C UNK A 1 -5.153 -1.033 -0.869 0.00 0.00 +0.234 C ATOM 41 N UNK A 1 -4.244 -0.307 -1.609 0.00 0.00 -0.299 N ATOM 42 H UNK A 1 -3.555 0.183 -1.055 0.00 0.00 +0.150 HD ATOM 43 O UNK A 1 -6.199 -1.470 -1.343 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C UNK A 1 -4.527 0.238 -2.948 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -5.404 1.490 -2.818 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -5.668 2.034 -1.749 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 O UNK A 1 -5.769 1.970 -4.040 0.00 0.00 -0.467 OA ATOM 48 C UNK A 1 -6.701 3.051 -3.983 0.00 0.00 +0.280 C ENDBRANCH 45 47 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -5.048 -0.776 -3.978 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -6.434 -1.074 -3.853 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -6.566 -1.423 -2.942 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 52 ATOM 52 C UNK A 1 -5.548 0.089 1.365 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -7.077 0.000 1.329 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C UNK A 1 -7.721 1.108 2.171 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C UNK A 1 -9.255 1.037 2.093 0.00 0.00 +0.084 C BRANCH 55 56 ATOM 56 N UNK A 1 -10.016 1.993 2.905 0.00 0.00 -0.303 NA BRANCH 56 58 ATOM 57 C UNK A 1 -9.686 4.003 1.479 0.00 0.00 +0.020 C ATOM 58 C UNK A 1 -9.567 3.385 2.869 0.00 0.00 +0.081 C ENDBRANCH 56 58 BRANCH 56 59 ATOM 59 C UNK A 1 -10.367 1.521 4.248 0.00 0.00 +0.081 C ATOM 60 C UNK A 1 -9.233 1.399 5.256 0.00 0.00 +0.020 C ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 61 ATOM 61 C UNK A 1 -1.052 -1.652 2.680 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C UNK A 1 -1.867 -2.472 3.702 0.00 0.00 -0.015 C ATOM 63 C UNK A 1 -1.405 -3.928 3.776 0.00 0.00 +0.007 C ATOM 64 C UNK A 1 -1.764 -1.823 5.085 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 34 61 ENDBRANCH 1 34 TORSDOF 27