REMARK Name = BDB048060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 0.035 1.040 -0.140 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -0.021 1.956 0.298 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 1.234 0.554 -0.598 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 1.328 -0.503 -1.225 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 2.460 1.429 -0.276 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 2.389 2.758 -1.020 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 3.648 0.677 -0.660 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 3.517 -0.043 -1.365 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 4.906 0.977 -0.193 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 5.115 1.860 0.637 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 6.021 0.072 -0.745 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 7.279 0.807 -0.656 0.00 0.00 -0.303 N ATOM 13 H UNK A 1 7.578 1.080 0.272 0.00 0.00 +0.149 HD ATOM 14 C UNK A 0 7.743 1.560 -1.712 0.00 0.00 +0.218 C ATOM 15 O UNK A 0 7.188 1.606 -2.807 0.00 0.00 -0.275 OA BRANCH 14 16 ATOM 16 C UNK A 0 9.017 2.331 -1.410 0.00 0.00 +0.131 C BRANCH 16 17 ATOM 17 C UNK A 0 10.183 1.423 -1.094 0.00 0.00 -0.038 A ATOM 18 C UNK A 0 10.783 1.437 0.173 0.00 0.00 +0.012 A ATOM 19 C UNK A 0 11.845 0.569 0.483 0.00 0.00 -0.018 A ATOM 20 C UNK A 0 12.318 -0.327 -0.503 0.00 0.00 -0.018 A ATOM 21 C UNK A 0 13.376 -1.196 -0.194 0.00 0.00 +0.008 A ATOM 22 C UNK A 0 13.962 -1.183 1.073 0.00 0.00 +0.001 A ATOM 23 C UNK A 0 13.498 -0.302 2.044 0.00 0.00 +0.001 A ATOM 24 C UNK A 0 11.720 -0.329 -1.772 0.00 0.00 +0.009 A ATOM 25 C UNK A 0 12.446 0.569 1.752 0.00 0.00 +0.008 A ATOM 26 C UNK A 0 10.665 0.537 -2.064 0.00 0.00 +0.005 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C UNK A 1 6.061 -1.226 0.076 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 6.917 -2.296 -0.562 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 8.305 -2.311 -0.371 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 9.095 -3.285 -0.982 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 8.505 -4.256 -1.788 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 7.126 -4.251 -1.987 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 6.334 -3.274 -1.380 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 -1.232 0.366 -0.390 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -3.572 0.993 -0.837 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -3.718 -0.009 -0.885 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -2.364 1.412 -0.321 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -2.185 2.535 0.151 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -4.783 1.789 -0.649 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 C UNK A 1 -5.543 1.249 0.577 0.00 0.00 +0.234 C ATOM 41 N UNK A 1 -6.602 2.017 0.992 0.00 0.00 -0.299 N ATOM 42 H UNK A 1 -6.888 2.841 0.467 0.00 0.00 +0.150 HD ATOM 43 O UNK A 1 -5.247 0.191 1.131 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C UNK A 1 -7.523 1.564 2.043 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -8.866 2.264 1.840 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -9.076 3.090 0.955 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 O UNK A 1 -9.800 1.801 2.717 0.00 0.00 -0.467 OA ATOM 48 C UNK A 1 -11.087 2.405 2.569 0.00 0.00 +0.280 C ENDBRANCH 45 47 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -6.960 1.827 3.441 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -6.551 3.188 3.587 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -5.789 3.312 2.991 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 -5.630 1.837 -1.932 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -6.142 0.497 -2.483 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C UNK A 1 -7.381 -0.040 -1.759 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C UNK A 1 -7.939 -1.288 -2.461 0.00 0.00 +0.084 C BRANCH 55 56 ATOM 56 N UNK A 1 -9.131 -1.896 -1.842 0.00 0.00 -0.303 NA BRANCH 56 57 ATOM 57 C UNK A 1 -8.932 -2.354 -0.457 0.00 0.00 +0.081 C ATOM 58 C UNK A 1 -7.761 -3.316 -0.277 0.00 0.00 +0.020 C ENDBRANCH 56 57 BRANCH 56 60 ATOM 59 C UNK A 1 -11.628 -1.761 -1.787 0.00 0.00 +0.020 C ATOM 60 C UNK A 1 -10.308 -1.018 -1.969 0.00 0.00 +0.081 C ENDBRANCH 56 60 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 -1.473 -0.834 0.543 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C UNK A 1 -1.776 -0.519 2.025 0.00 0.00 -0.015 C ATOM 63 C UNK A 1 -2.191 -1.809 2.741 0.00 0.00 +0.007 C ATOM 64 C UNK A 1 -0.596 0.111 2.766 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 34 61 ENDBRANCH 1 34 TORSDOF 26