REMARK Name = BDB048048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.969 -0.557 0.350 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -1.286 0.339 0.707 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 0.075 -0.564 -0.549 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 0.403 -1.566 -1.186 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 0.809 0.786 -0.712 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 -0.074 1.798 -1.425 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 2.018 0.536 -1.493 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 1.858 0.083 -2.387 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 3.209 0.240 -0.861 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 3.390 0.410 0.345 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 4.275 -0.395 -1.776 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 5.589 -0.110 -1.200 0.00 0.00 -0.300 N ATOM 13 H UNK A 1 5.687 -0.331 -0.216 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 6.365 0.917 -1.694 0.00 0.00 +0.245 C ATOM 15 O UNK A 0 6.081 1.555 -2.702 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C UNK A 0 7.593 1.246 -0.918 0.00 0.00 +0.037 A ATOM 17 C UNK A 0 8.253 0.294 -0.139 0.00 0.00 +0.013 A ATOM 18 C UNK A 0 9.415 0.645 0.559 0.00 0.00 +0.005 A ATOM 19 C UNK A 0 9.954 1.946 0.495 0.00 0.00 -0.042 A ATOM 20 C UNK A 0 9.279 2.882 -0.306 0.00 0.00 +0.005 A ATOM 21 C UNK A 0 8.117 2.537 -1.008 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C UNK A 0 11.237 2.290 1.273 0.00 0.00 -0.013 C ATOM 23 C UNK A 0 11.012 2.048 2.781 0.00 0.00 +0.015 C ATOM 24 C UNK A 0 11.694 3.758 1.107 0.00 0.00 +0.015 C ATOM 25 C UNK A 0 12.396 1.395 0.781 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 3.999 -1.906 -1.858 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C UNK A 1 4.987 -2.715 -2.674 0.00 0.00 -0.045 A ATOM 28 C UNK A 1 5.453 -2.279 -3.924 0.00 0.00 +0.004 A ATOM 29 C UNK A 1 6.339 -3.064 -4.666 0.00 0.00 +0.000 A ATOM 30 C UNK A 1 6.760 -4.298 -4.177 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 6.291 -4.752 -2.946 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 5.405 -3.968 -2.203 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 -1.874 -1.706 0.476 0.00 0.00 +0.159 C BRANCH 33 36 ATOM 34 N UNK A 1 -3.903 -0.451 1.098 0.00 0.00 -0.302 N ATOM 35 H UNK A 1 -3.317 -0.125 1.856 0.00 0.00 +0.150 HD ATOM 36 C UNK A 1 -3.271 -1.177 0.104 0.00 0.00 +0.234 C ATOM 37 O UNK A 1 -3.727 -1.269 -1.035 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C UNK A 1 -4.990 0.457 0.737 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C UNK A 1 -4.272 1.757 0.304 0.00 0.00 +0.234 C ATOM 40 N UNK A 1 -4.907 2.476 -0.684 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -5.900 2.302 -0.808 0.00 0.00 +0.150 HD ATOM 42 O UNK A 1 -3.196 2.102 0.797 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C UNK A 1 -4.432 3.811 -1.085 0.00 0.00 +0.207 C BRANCH 43 44 ATOM 44 C UNK A 1 -5.296 4.873 -0.409 0.00 0.00 +0.330 C ATOM 45 O UNK A 1 -6.434 4.670 0.002 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 O UNK A 1 -4.649 6.072 -0.368 0.00 0.00 -0.467 OA ATOM 47 C UNK A 1 -5.409 7.131 0.217 0.00 0.00 +0.280 C ENDBRANCH 44 46 ENDBRANCH 43 44 BRANCH 43 48 ATOM 48 C UNK A 1 -4.546 3.983 -2.600 0.00 0.00 +0.189 C BRANCH 48 49 ATOM 49 O UNK A 1 -3.661 3.092 -3.280 0.00 0.00 -0.393 OA ATOM 50 H UNK A 1 -3.811 2.194 -2.925 0.00 0.00 +0.209 HD ENDBRANCH 48 49 ENDBRANCH 43 48 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 51 ATOM 51 C UNK A 1 -5.905 0.685 1.943 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C UNK A 1 -7.210 1.433 1.648 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C UNK A 1 -8.145 0.834 0.586 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C UNK A 1 -8.858 -0.460 1.009 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N UNK A 1 -7.963 -1.619 1.130 0.00 0.00 -0.303 NA BRANCH 55 56 ATOM 56 C UNK A 1 -8.470 -2.595 2.111 0.00 0.00 +0.081 C ATOM 57 C UNK A 1 -9.767 -3.312 1.744 0.00 0.00 +0.020 C ENDBRANCH 55 56 BRANCH 55 59 ATOM 58 C UNK A 1 -6.585 -3.303 -0.124 0.00 0.00 +0.020 C ATOM 59 C UNK A 1 -7.649 -2.210 -0.185 0.00 0.00 +0.081 C ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 38 51 ENDBRANCH 34 38 ENDBRANCH 33 36 BRANCH 33 60 ATOM 60 C UNK A 1 -1.764 -2.333 1.874 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C UNK A 1 -2.725 -3.510 2.139 0.00 0.00 -0.015 C ATOM 62 C UNK A 1 -2.546 -4.016 3.572 0.00 0.00 +0.007 C ATOM 63 C UNK A 1 -2.527 -4.664 1.154 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 33 60 ENDBRANCH 1 33 TORSDOF 26