REMARK Name = BDB048038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 0.648 -1.717 0.305 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 0.427 -2.498 0.912 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 1.176 -0.603 0.931 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 1.099 0.531 0.460 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 1.835 -0.890 2.294 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 0.765 -1.132 3.352 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 2.659 0.254 2.668 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 2.170 1.139 2.753 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 4.004 0.297 2.361 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 4.611 -0.661 1.879 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 4.688 1.643 2.689 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 6.122 1.409 2.792 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 6.569 1.076 1.944 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 6.698 0.953 3.957 0.00 0.00 +0.231 C ATOM 15 O UNK A 0 6.151 1.034 5.055 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 0 8.122 0.413 3.783 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 N UNK A 0 8.384 -0.014 2.410 0.00 0.00 -0.303 N ATOM 18 H UNK A 0 8.017 -0.914 2.128 0.00 0.00 +0.150 HD ATOM 19 C UNK A 0 9.107 0.762 1.529 0.00 0.00 +0.244 C ATOM 20 O UNK A 0 9.617 1.832 1.847 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C UNK A 0 9.245 0.241 0.143 0.00 0.00 +0.037 A ATOM 22 C UNK A 0 10.380 0.606 -0.592 0.00 0.00 +0.013 A ATOM 23 C UNK A 0 10.542 0.153 -1.903 0.00 0.00 +0.001 A ATOM 24 C UNK A 0 9.568 -0.653 -2.487 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 8.427 -1.006 -1.765 0.00 0.00 +0.001 A ATOM 26 C UNK A 0 8.260 -0.557 -0.453 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 4.347 2.731 1.655 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 4.938 2.518 0.278 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 6.230 2.981 -0.020 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 6.786 2.766 -1.282 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 6.060 2.087 -2.259 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 4.774 1.631 -1.977 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 4.215 1.845 -0.716 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 -0.242 -1.549 -0.838 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -2.536 -0.764 -1.279 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -2.297 -0.925 -2.251 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -1.679 -1.283 -0.331 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -2.022 -1.509 0.830 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -3.963 -0.626 -1.000 0.00 0.00 +0.159 C BRANCH 39 42 ATOM 40 N UNK A 1 -5.837 -2.224 -0.851 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -6.324 -1.442 -0.427 0.00 0.00 +0.150 HD ATOM 42 C UNK A 1 -4.635 -1.938 -1.464 0.00 0.00 +0.234 C ATOM 43 O UNK A 1 -4.154 -2.645 -2.351 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C UNK A 1 -6.687 -3.306 -1.369 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -7.535 -2.715 -2.497 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -7.943 -1.557 -2.509 0.00 0.00 -0.249 OA BRANCH 45 48 ATOM 47 C UNK A 1 -8.564 -3.179 -4.559 0.00 0.00 +0.280 C ATOM 48 O UNK A 1 -7.781 -3.644 -3.458 0.00 0.00 -0.467 OA ENDBRANCH 45 48 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -7.625 -3.838 -0.281 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -8.122 -5.125 -0.628 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -8.624 -5.463 0.134 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 -4.535 0.570 -1.778 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -5.594 1.375 -1.013 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C UNK A 1 -5.000 2.179 0.151 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C UNK A 1 -6.070 3.054 0.822 0.00 0.00 +0.084 C BRANCH 55 56 ATOM 56 N UNK A 1 -5.537 3.742 2.008 0.00 0.00 -0.302 NA ATOM 57 C UNK A 1 -6.612 4.354 2.805 0.00 0.00 +0.084 C ATOM 58 C UNK A 1 -6.885 5.708 2.168 0.00 0.00 +0.017 C ATOM 59 C UNK A 1 -5.592 6.073 1.454 0.00 0.00 +0.017 C ATOM 60 C UNK A 1 -4.668 4.881 1.667 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 61 ATOM 61 C UNK A 1 -0.148 -2.720 -1.835 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C UNK A 1 -0.128 -4.154 -1.262 0.00 0.00 -0.015 C ATOM 63 C UNK A 1 -1.394 -4.523 -0.490 0.00 0.00 +0.007 C ATOM 64 C UNK A 1 0.077 -5.155 -2.405 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 34 61 ENDBRANCH 1 34 TORSDOF 25