REMARK Name = BDB043652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.035 3.108 -0.606 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.523 3.863 -0.126 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.080 2.671 0.042 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.406 3.242 1.089 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.950 1.559 -0.564 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.586 0.809 0.516 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.918 1.359 1.307 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.114 -0.443 0.292 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.961 -1.034 -0.777 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.809 -1.084 1.506 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.739 -2.079 0.988 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.370 -2.793 0.376 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.009 -1.709 0.652 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.541 -0.665 0.991 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.545 -2.664 -0.141 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.874 -2.499 -0.700 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.102 -3.768 -1.535 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.940 -2.439 0.400 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.940 -1.282 -1.632 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -2.721 -1.704 2.393 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.239 -2.143 3.742 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.205 -1.269 4.838 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.698 -1.672 6.078 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.236 -2.948 6.234 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.278 -3.824 5.150 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.783 -3.424 3.909 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.962 2.149 -1.561 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -4.104 2.898 -0.949 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -3.967 3.994 -0.126 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -3.099 4.390 0.220 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -5.220 4.421 0.207 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -6.146 3.676 -0.350 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -5.467 2.717 -1.057 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.735 2.565 -1.785 0.00 0.00 +0.106 C BRANCH 34 35 ATOM 35 C LIG 1 2.233 2.342 -1.428 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 O LIG 1 2.794 3.609 -1.039 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 3.765 3.504 -1.022 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.399 1.352 -0.268 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 4.420 1.044 1.040 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.806 1.070 1.851 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.835 0.877 -0.192 0.00 0.00 +0.216 C ATOM 42 O LIG 1 4.430 0.400 -1.155 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.770 0.536 1.298 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 5.551 -0.927 1.732 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.812 -1.851 0.742 0.00 0.00 -0.310 N ATOM 46 H LIG 1 5.820 -1.509 -0.217 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 5.090 -1.220 2.832 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 5.568 -3.256 0.968 0.00 0.00 +0.141 C BRANCH 48 49 ATOM 49 C LIG 1 6.029 -4.082 -0.192 0.00 0.00 -0.012 A ATOM 50 C LIG 1 7.158 -4.892 -0.098 0.00 0.00 +0.115 A ATOM 51 N LIG 1 7.627 -5.666 -1.104 0.00 0.00 -0.263 NA ATOM 52 C LIG 1 6.936 -5.638 -2.263 0.00 0.00 +0.111 A ATOM 53 C LIG 1 5.806 -4.863 -2.466 0.00 0.00 +0.020 A ATOM 54 C LIG 1 5.351 -4.072 -1.413 0.00 0.00 +0.008 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 6.484 1.352 2.408 0.00 0.00 +0.015 C ATOM 56 C LIG 1 7.879 0.771 2.677 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 7.221 3.730 3.064 0.00 0.00 +0.004 C ATOM 58 C LIG 1 6.574 2.844 2.010 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 0.545 3.538 -2.968 0.00 0.00 +0.060 C BRANCH 59 60 ATOM 60 C LIG 1 0.917 2.938 -4.300 0.00 0.00 -0.046 A ATOM 61 C LIG 1 0.009 2.133 -5.000 0.00 0.00 +0.004 A ATOM 62 C LIG 1 0.362 1.575 -6.231 0.00 0.00 +0.000 A ATOM 63 C LIG 1 1.625 1.806 -6.771 0.00 0.00 +0.000 A ATOM 64 C LIG 1 2.533 2.609 -6.085 0.00 0.00 +0.000 A ATOM 65 C LIG 1 2.179 3.175 -4.857 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23