REMARK Name = BDB054261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.037 -2.201 -1.422 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.434 -1.491 -0.292 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.011 -1.324 0.522 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.932 -1.495 -0.090 0.00 0.00 +0.215 C ATOM 5 O LIG 1 1.745 -1.910 -0.910 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 1.334 -0.910 1.247 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 2.755 -1.298 1.635 0.00 0.00 +0.113 C BRANCH 7 8 ATOM 8 N LIG 1 3.753 -0.684 0.782 0.00 0.00 -0.313 N ATOM 9 H LIG 1 3.581 -0.748 -0.219 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 5.059 -0.550 1.205 0.00 0.00 +0.234 C ATOM 11 O LIG 1 5.433 -0.856 2.338 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 6.033 -0.031 0.130 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N LIG 1 7.156 0.593 0.829 0.00 0.00 -0.304 N ATOM 14 H LIG 1 7.660 -0.014 1.464 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 7.089 1.921 1.185 0.00 0.00 +0.214 C ATOM 16 O LIG 1 6.222 2.695 0.788 0.00 0.00 -0.276 OA BRANCH 15 17 ATOM 17 C LIG 1 8.227 2.373 2.074 0.00 0.00 +0.096 C BRANCH 17 18 ATOM 18 C LIG 1 9.445 2.732 1.228 0.00 0.00 +0.009 C BRANCH 18 19 ATOM 19 C LIG 1 10.645 3.093 2.105 0.00 0.00 +0.002 C BRANCH 19 20 ATOM 20 C LIG 1 11.897 3.446 1.297 0.00 0.00 +0.015 C BRANCH 20 21 ATOM 21 C LIG 1 11.762 4.761 0.530 0.00 0.00 +0.077 C BRANCH 21 22 ATOM 22 N LIG 1 13.015 5.078 -0.149 0.00 0.00 -0.330 NA ATOM 23 H LIG 1 12.897 5.940 -0.681 0.00 0.00 +0.118 HD ATOM 24 H LIG 1 13.225 4.350 -0.833 0.00 0.00 +0.118 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 25 ATOM 25 C LIG 1 6.479 -1.219 -0.737 0.00 0.00 +0.067 C BRANCH 25 26 ATOM 26 C LIG 1 7.452 -0.849 -1.835 0.00 0.00 -0.045 A ATOM 27 C LIG 1 7.071 0.013 -2.873 0.00 0.00 +0.004 A ATOM 28 C LIG 1 7.971 0.340 -3.890 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.258 -0.195 -3.883 0.00 0.00 +0.000 A ATOM 30 C LIG 1 9.646 -1.055 -2.857 0.00 0.00 +0.000 A ATOM 31 C LIG 1 8.749 -1.381 -1.838 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -2.413 -1.606 -1.840 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 O LIG 1 -2.843 -2.247 -3.048 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 -3.597 -1.719 -3.386 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -3.519 -1.728 -0.789 0.00 0.00 +0.129 C BRANCH 35 38 ATOM 36 N LIG 1 -5.679 -0.838 -0.170 0.00 0.00 -0.304 N ATOM 37 H LIG 1 -5.297 -0.862 0.770 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -4.756 -0.948 -1.189 0.00 0.00 +0.216 C ATOM 39 O LIG 1 -4.939 -0.508 -2.321 0.00 0.00 -0.276 OA BRANCH 36 40 ATOM 40 C LIG 1 -6.857 0.012 -0.334 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 C LIG 1 -6.486 1.453 0.091 0.00 0.00 +0.234 C ATOM 42 N LIG 1 -7.425 2.405 -0.239 0.00 0.00 -0.310 N ATOM 43 H LIG 1 -8.160 2.159 -0.894 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -5.456 1.722 0.708 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 -7.192 3.806 0.041 0.00 0.00 +0.144 C BRANCH 45 46 ATOM 46 C LIG 1 -8.453 4.601 -0.049 0.00 0.00 +0.027 A ATOM 47 C LIG 1 -8.709 5.581 -0.995 0.00 0.00 +0.124 A ATOM 48 N LIG 1 -9.864 6.259 -1.025 0.00 0.00 -0.218 NA ATOM 49 C LIG 1 -10.792 5.967 -0.098 0.00 0.00 +0.128 A ATOM 50 C LIG 1 -12.091 6.707 -0.159 0.00 0.00 +0.088 C ATOM 51 N LIG 1 -10.647 5.032 0.854 0.00 0.00 -0.240 NA ATOM 52 C LIG 1 -9.473 4.379 0.860 0.00 0.00 +0.121 A BRANCH 47 53 ATOM 53 N LIG 1 -7.770 5.943 -1.963 0.00 0.00 -0.343 N ATOM 54 H LIG 1 -7.500 5.149 -2.534 0.00 0.00 +0.144 HD ATOM 55 H LIG 1 -6.942 6.335 -1.527 0.00 0.00 +0.144 HD ENDBRANCH 47 53 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 BRANCH 40 56 ATOM 56 C LIG 1 -8.081 -0.521 0.456 0.00 0.00 +0.015 C ATOM 57 C LIG 1 -8.539 -1.862 -0.132 0.00 0.00 +0.010 C BRANCH 56 59 ATOM 58 C LIG 1 -9.048 -0.984 2.787 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -7.812 -0.626 1.974 0.00 0.00 +0.002 C ENDBRANCH 56 59 ENDBRANCH 40 56 ENDBRANCH 36 40 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 1 32 BRANCH 1 60 ATOM 60 C LIG 1 -1.019 -3.740 -1.219 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 -1.540 -4.256 0.149 0.00 0.00 -0.009 C ATOM 62 C LIG 1 -2.626 -5.344 -0.017 0.00 0.00 +0.003 C ATOM 63 C LIG 1 -2.112 -6.783 0.082 0.00 0.00 +0.000 C ATOM 64 C LIG 1 -0.663 -6.918 -0.365 0.00 0.00 +0.000 C ATOM 65 C LIG 1 0.271 -6.050 0.478 0.00 0.00 +0.000 C ATOM 66 C LIG 1 -0.399 -4.789 1.033 0.00 0.00 +0.003 C ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 27