REMARK Name = BDB048046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.184 1.049 1.761 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 0.281 1.382 0.407 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 0.448 2.360 0.212 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 1.067 0.482 -0.292 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 1.232 -0.684 0.060 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 1.679 1.058 -1.586 0.00 0.00 +0.156 C ATOM 7 C UNK A 1 0.696 0.903 -2.737 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N UNK A 1 2.924 0.355 -1.861 0.00 0.00 -0.303 N ATOM 9 H UNK A 1 2.830 -0.604 -2.173 0.00 0.00 +0.149 HD ATOM 10 C UNK A 1 4.049 0.672 -1.122 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 4.074 1.623 -0.338 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C UNK A 1 5.244 -0.284 -1.318 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N UNK A 1 6.440 0.387 -0.801 0.00 0.00 -0.300 N ATOM 14 H UNK A 1 6.378 0.708 0.157 0.00 0.00 +0.150 HD ATOM 15 C UNK A 0 7.231 1.145 -1.639 0.00 0.00 +0.245 C ATOM 16 O UNK A 0 7.089 1.181 -2.855 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C UNK A 0 8.275 1.969 -0.970 0.00 0.00 +0.037 A ATOM 18 C UNK A 0 8.688 3.158 -1.582 0.00 0.00 +0.013 A ATOM 19 C UNK A 0 9.669 3.953 -0.984 0.00 0.00 +0.004 A ATOM 20 C UNK A 0 10.250 3.567 0.232 0.00 0.00 -0.050 A ATOM 21 C UNK A 0 11.332 4.403 0.853 0.00 0.00 +0.044 C ATOM 22 C UNK A 0 9.853 2.362 0.828 0.00 0.00 +0.004 A ATOM 23 C UNK A 0 8.869 1.566 0.233 0.00 0.00 +0.013 A ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C UNK A 1 4.968 -1.600 -0.569 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C UNK A 1 5.994 -2.708 -0.707 0.00 0.00 -0.045 A ATOM 26 C UNK A 1 6.973 -2.737 -1.711 0.00 0.00 +0.004 A ATOM 27 C UNK A 1 7.877 -3.801 -1.798 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 7.806 -4.857 -0.894 0.00 0.00 +0.000 A ATOM 29 C UNK A 1 6.832 -4.850 0.101 0.00 0.00 +0.000 A ATOM 30 C UNK A 1 5.931 -3.786 0.191 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 31 N UNK A 1 -2.218 0.348 0.580 0.00 0.00 -0.302 N ATOM 32 H UNK A 1 -1.728 0.724 -0.227 0.00 0.00 +0.150 HD ATOM 33 C UNK A 1 -1.431 0.139 1.693 0.00 0.00 +0.234 C ATOM 34 O UNK A 1 -1.783 -0.560 2.640 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C UNK A 1 -3.362 -0.502 0.282 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C UNK A 1 -3.062 -1.222 -1.047 0.00 0.00 +0.234 C ATOM 37 N UNK A 1 -3.826 -2.345 -1.273 0.00 0.00 -0.299 N ATOM 38 H UNK A 1 -4.675 -2.459 -0.729 0.00 0.00 +0.150 HD ATOM 39 O UNK A 1 -2.240 -0.797 -1.863 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C UNK A 1 -3.858 -2.973 -2.596 0.00 0.00 +0.207 C BRANCH 40 41 ATOM 41 C UNK A 1 -4.853 -2.230 -3.497 0.00 0.00 +0.330 C ATOM 42 O UNK A 1 -5.574 -1.305 -3.143 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O UNK A 1 -4.804 -2.728 -4.770 0.00 0.00 -0.467 OA ATOM 44 C UNK A 1 -5.676 -2.065 -5.686 0.00 0.00 +0.280 C ENDBRANCH 41 43 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 C UNK A 1 -4.250 -4.446 -2.468 0.00 0.00 +0.189 C BRANCH 45 46 ATOM 46 O UNK A 1 -5.461 -4.585 -1.719 0.00 0.00 -0.393 OA ATOM 47 H UNK A 1 -5.599 -5.539 -1.578 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 40 45 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C UNK A 1 -4.647 0.323 0.145 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C UNK A 1 -5.063 0.969 1.470 0.00 0.00 +0.004 C BRANCH 49 50 ATOM 50 C UNK A 1 -6.367 1.772 1.374 0.00 0.00 +0.015 C BRANCH 50 51 ATOM 51 C UNK A 1 -7.600 0.969 0.928 0.00 0.00 +0.084 C BRANCH 51 52 ATOM 52 N UNK A 1 -7.808 -0.282 1.681 0.00 0.00 -0.303 NA BRANCH 52 53 ATOM 53 C UNK A 1 -8.678 -1.214 0.944 0.00 0.00 +0.081 C ATOM 54 C UNK A 1 -10.140 -0.802 0.798 0.00 0.00 +0.020 C ENDBRANCH 52 53 BRANCH 52 56 ATOM 55 C UNK A 1 -8.306 -1.273 3.934 0.00 0.00 +0.020 C ATOM 56 C UNK A 1 -8.237 -0.020 3.064 0.00 0.00 +0.081 C ENDBRANCH 52 56 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 31 35 ENDBRANCH 1 33 BRANCH 1 57 ATOM 57 C UNK A 1 -0.576 2.318 2.541 0.00 0.00 +0.034 C BRANCH 57 58 ATOM 58 C UNK A 1 0.574 3.090 3.224 0.00 0.00 -0.015 C ATOM 59 C UNK A 1 1.640 3.587 2.250 0.00 0.00 +0.007 C ATOM 60 C UNK A 1 1.219 2.283 4.352 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 25