REMARK Name = BDB048074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -1.466 -1.604 -0.205 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -1.427 -2.608 -0.340 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 -2.305 -0.900 -1.049 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 -2.195 0.309 -1.240 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 -3.363 -1.772 -1.759 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 -2.707 -2.582 -2.871 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 -4.424 -0.939 -2.312 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 -4.161 -0.324 -3.076 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 -5.502 -0.562 -1.544 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 -5.668 -0.965 -0.389 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 -6.507 0.391 -2.238 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 -7.730 0.326 -1.437 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 -7.614 0.513 -0.447 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 -8.700 -0.616 -1.715 0.00 0.00 +0.231 C ATOM 15 O UNK A 0 -8.838 -1.130 -2.821 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 0 -9.652 -0.897 -0.549 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 N UNK A 0 -8.984 -0.692 0.733 0.00 0.00 -0.303 N ATOM 18 H UNK A 0 -8.273 -1.365 0.994 0.00 0.00 +0.150 HD ATOM 19 C UNK A 0 -9.288 0.362 1.565 0.00 0.00 +0.244 C ATOM 20 O UNK A 0 -10.176 1.172 1.324 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C UNK A 0 -8.473 0.489 2.805 0.00 0.00 +0.037 A ATOM 22 C UNK A 0 -7.155 0.018 2.889 0.00 0.00 +0.013 A ATOM 23 C UNK A 0 -6.428 0.183 4.071 0.00 0.00 +0.001 A ATOM 24 C UNK A 0 -7.007 0.823 5.167 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 -8.312 1.304 5.085 0.00 0.00 +0.001 A ATOM 26 C UNK A 0 -9.043 1.142 3.905 0.00 0.00 +0.013 A ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C UNK A 1 -5.978 1.831 -2.287 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 -5.077 2.107 -3.469 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 -3.723 2.405 -3.277 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 -2.888 2.641 -4.371 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 -3.401 2.592 -5.665 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 -4.749 2.309 -5.867 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 -5.585 2.071 -4.775 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 -0.226 -1.003 0.274 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 2.055 -0.680 -0.604 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 2.189 -0.188 0.271 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 0.890 -1.415 -0.714 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 0.760 -2.347 -1.508 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 3.274 -1.150 -1.252 0.00 0.00 +0.159 C BRANCH 39 42 ATOM 40 N UNK A 1 4.921 -2.964 -0.948 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 5.307 -2.616 -1.819 0.00 0.00 +0.150 HD ATOM 42 C UNK A 1 3.975 -2.173 -0.328 0.00 0.00 +0.234 C ATOM 43 O UNK A 1 3.715 -2.271 0.870 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C UNK A 1 5.814 -3.817 -0.145 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 7.060 -3.020 0.231 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 7.486 -2.067 -0.412 0.00 0.00 -0.249 OA BRANCH 45 48 ATOM 47 C UNK A 1 8.821 -2.842 1.764 0.00 0.00 +0.280 C ATOM 48 O UNK A 1 7.644 -3.536 1.347 0.00 0.00 -0.467 OA ENDBRANCH 45 48 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 6.238 -5.047 -0.947 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 5.113 -5.873 -1.244 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 4.377 -5.285 -1.495 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 52 ATOM 52 C UNK A 1 4.194 0.004 -1.683 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 4.426 1.148 -0.684 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C UNK A 1 5.118 0.731 0.616 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C UNK A 1 5.521 1.931 1.490 0.00 0.00 +0.084 C BRANCH 55 56 ATOM 56 N UNK A 1 6.494 2.830 0.856 0.00 0.00 -0.302 NA ATOM 57 C UNK A 1 6.669 4.061 1.628 0.00 0.00 +0.084 C ATOM 58 C UNK A 1 7.457 5.094 0.812 0.00 0.00 +0.015 C ATOM 59 C UNK A 1 8.596 4.481 -0.003 0.00 0.00 +0.002 C ATOM 60 C UNK A 1 8.985 3.117 0.545 0.00 0.00 +0.015 C ATOM 61 C UNK A 1 7.781 2.165 0.582 0.00 0.00 +0.084 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 62 ATOM 62 C UNK A 1 0.122 -1.504 1.683 0.00 0.00 +0.034 C BRANCH 62 63 ATOM 63 C UNK A 1 -0.913 -1.142 2.767 0.00 0.00 -0.015 C ATOM 64 C UNK A 1 -0.504 -1.771 4.102 0.00 0.00 +0.007 C ATOM 65 C UNK A 1 -1.073 0.370 2.937 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 25