REMARK Name = BDB044487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.313 -0.963 0.162 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -0.339 -1.767 0.790 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.488 -0.557 -0.422 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.506 0.217 -1.383 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.814 -1.151 0.130 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N LIG 1 -3.576 -1.902 -0.906 0.00 0.00 -0.291 N ATOM 7 C LIG 1 -4.938 -1.763 -1.152 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -5.447 -2.243 -2.173 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -2.812 -2.681 -1.872 0.00 0.00 +0.133 C BRANCH 7 10 ATOM 10 C LIG 1 -5.803 -0.908 -0.199 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -5.921 0.403 -0.832 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -6.169 0.433 -1.818 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -5.471 1.564 -0.240 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -5.024 1.602 0.903 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 -5.391 2.752 -1.210 0.00 0.00 +0.165 C ATOM 16 N LIG 1 -6.450 2.982 -2.192 0.00 0.00 -0.256 N ATOM 17 C LIG 1 -7.805 2.963 -1.848 0.00 0.00 +0.404 C ATOM 18 O LIG 1 -8.690 3.344 -2.603 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 -6.054 4.179 -2.911 0.00 0.00 +0.112 C ATOM 20 C LIG 1 -5.478 5.079 -1.805 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -5.152 4.137 -0.627 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 O LIG 1 -8.016 2.517 -0.586 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 -9.346 2.506 -0.004 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -10.240 1.482 -0.711 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -9.137 2.066 1.452 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -9.976 3.903 0.010 0.00 0.00 +0.055 C ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 27 ATOM 27 C LIG 1 -7.188 -1.546 -0.010 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -7.124 -2.777 0.865 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -7.066 -4.054 0.293 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -6.979 -5.187 1.104 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.943 -5.053 2.491 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.996 -3.786 3.070 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.086 -2.652 2.261 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 10 27 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 34 ATOM 34 C LIG 1 -2.755 -1.879 1.485 0.00 0.00 +0.089 C BRANCH 34 35 ATOM 35 C LIG 1 -2.130 -3.230 1.439 0.00 0.00 +0.061 A ATOM 36 N LIG 1 -0.759 -3.369 1.491 0.00 0.00 -0.241 NA ATOM 37 C LIG 1 -0.539 -4.665 1.422 0.00 0.00 +0.196 A ATOM 38 N LIG 1 -1.705 -5.367 1.304 0.00 0.00 -0.351 N ATOM 39 H LIG 1 -1.788 -6.369 1.212 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 -2.732 -4.464 1.324 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 5 34 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 1.001 -0.556 -0.331 0.00 0.00 +0.087 C BRANCH 41 42 ATOM 42 C LIG 1 2.109 -1.494 0.222 0.00 0.00 +0.103 C BRANCH 42 43 ATOM 43 N LIG 1 3.379 -1.359 -0.486 0.00 0.00 -0.304 NA ATOM 44 H LIG 1 3.311 -1.775 -1.420 0.00 0.00 +0.123 HD BRANCH 43 45 ATOM 45 C LIG 1 4.548 -1.932 0.205 0.00 0.00 +0.143 C BRANCH 45 48 ATOM 46 N LIG 1 6.773 -0.899 -0.110 0.00 0.00 -0.302 N ATOM 47 H LIG 1 6.711 -0.737 0.888 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 5.786 -1.666 -0.698 0.00 0.00 +0.231 C ATOM 49 O LIG 1 5.878 -2.115 -1.837 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 8.097 -0.728 -0.731 0.00 0.00 +0.162 C BRANCH 50 51 ATOM 51 C LIG 1 9.064 -0.231 0.365 0.00 0.00 +0.234 C ATOM 52 N LIG 1 8.523 0.699 1.234 0.00 0.00 -0.308 N ATOM 53 H LIG 1 7.710 1.212 0.910 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 10.237 -0.593 0.425 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 9.376 1.430 2.153 0.00 0.00 +0.159 C BRANCH 55 56 ATOM 56 C LIG 1 9.881 2.704 1.516 0.00 0.00 +0.058 A ATOM 57 N LIG 1 8.975 3.704 1.347 0.00 0.00 -0.258 NA ATOM 58 C LIG 1 9.403 4.830 0.731 0.00 0.00 +0.111 A ATOM 59 C LIG 1 10.694 5.010 0.264 0.00 0.00 +0.020 A ATOM 60 C LIG 1 11.604 3.974 0.436 0.00 0.00 +0.003 A ATOM 61 C LIG 1 11.196 2.802 1.069 0.00 0.00 +0.025 A ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 50 51 BRANCH 50 62 ATOM 62 C LIG 1 8.060 0.161 -2.005 0.00 0.00 +0.015 C ATOM 63 C LIG 1 7.544 1.583 -1.771 0.00 0.00 +0.010 C BRANCH 62 65 ATOM 64 C LIG 1 10.444 1.153 -2.436 0.00 0.00 +0.004 C ATOM 65 C LIG 1 9.383 0.127 -2.808 0.00 0.00 +0.002 C ENDBRANCH 62 65 ENDBRANCH 50 62 ENDBRANCH 46 50 ENDBRANCH 45 48 BRANCH 45 66 ATOM 66 C LIG 1 4.554 -3.441 0.592 0.00 0.00 +0.009 C ATOM 67 C LIG 1 4.030 -4.380 -0.500 0.00 0.00 +0.009 C ATOM 68 C LIG 1 3.828 -3.720 1.911 0.00 0.00 +0.009 C ENDBRANCH 45 66 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 BRANCH 41 69 ATOM 69 C LIG 1 1.281 0.949 -0.095 0.00 0.00 +0.026 C BRANCH 69 70 ATOM 70 C LIG 1 0.811 1.569 1.241 0.00 0.00 -0.015 C ATOM 71 C LIG 1 1.060 3.082 1.218 0.00 0.00 +0.007 C ATOM 72 C LIG 1 1.481 0.968 2.475 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 41 69 ENDBRANCH 1 41 TORSDOF 25