REMARK Name = BDB055554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.161 -1.155 0.080 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.330 -2.148 0.217 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.176 -0.437 -0.512 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.001 0.605 -1.139 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.574 -1.070 -0.365 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 -4.549 0.007 -0.480 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.233 0.875 -0.915 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.821 -0.112 0.017 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -6.205 -1.152 0.558 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.719 1.138 -0.115 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -8.094 0.683 0.072 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -8.296 0.155 0.913 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -8.836 0.259 -0.991 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.585 0.499 -2.161 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -9.865 -0.485 -0.524 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.823 -1.081 -1.433 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -11.780 -1.873 -0.527 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -11.622 -0.003 -2.175 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.152 -2.060 -2.402 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.358 2.185 0.948 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.129 2.995 0.611 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.931 2.794 1.312 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.786 3.519 0.972 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.828 4.449 -0.065 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.017 4.660 -0.762 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.162 3.938 -0.423 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 -3.795 -2.141 -1.448 0.00 0.00 +0.041 C BRANCH 27 28 ATOM 28 C LIG 1 -3.555 -3.564 -0.939 0.00 0.00 +0.098 C BRANCH 28 29 ATOM 29 C LIG 1 -4.834 -4.346 -0.725 0.00 0.00 +0.211 C ATOM 30 O LIG 1 -5.076 -5.398 -1.309 0.00 0.00 -0.276 OA ATOM 31 N LIG 1 -5.694 -3.848 0.205 0.00 0.00 -0.329 N ATOM 32 H LIG 1 -6.581 -4.331 0.259 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -5.763 -2.845 0.373 0.00 0.00 +0.145 HD ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.255 -0.853 -0.157 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.106 -2.065 0.313 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.463 -3.255 -0.194 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.981 -4.009 0.165 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.550 -1.994 -0.194 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 4.730 -3.115 0.233 0.00 0.00 -0.304 N ATOM 40 H LIG 1 5.157 -3.886 0.729 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.375 -3.142 0.344 0.00 0.00 +0.216 C ATOM 42 O LIG 1 2.848 -4.142 0.837 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.633 -2.045 -0.201 0.00 0.00 +0.156 C ATOM 44 C LIG 1 5.356 -1.518 -1.603 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 45 N LIG 1 6.787 -0.031 0.616 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.415 -0.237 -0.150 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 5.752 -0.919 0.854 0.00 0.00 +0.233 C ATOM 48 O LIG 1 4.993 -0.815 1.815 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 7.175 0.985 1.587 0.00 0.00 +0.102 C BRANCH 49 50 ATOM 50 C LIG 1 7.676 2.302 0.934 0.00 0.00 +0.145 C BRANCH 50 51 ATOM 51 O LIG 1 8.158 3.209 1.933 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 7.422 3.391 2.545 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 8.752 2.148 -0.139 0.00 0.00 +0.153 C BRANCH 53 54 ATOM 54 C LIG 1 8.215 2.548 -1.489 0.00 0.00 +0.309 C ATOM 55 O LIG 1 7.145 2.161 -1.940 0.00 0.00 -0.251 OA BRANCH 54 57 ATOM 56 C LIG 1 8.666 3.797 -3.426 0.00 0.00 +0.280 C ATOM 57 O LIG 1 9.103 3.345 -2.141 0.00 0.00 -0.468 OA ENDBRANCH 54 57 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 49 50 BRANCH 49 58 ATOM 58 C LIG 1 7.996 0.418 2.775 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 9.362 -0.279 2.599 0.00 0.00 -0.015 C ATOM 60 C LIG 1 9.358 -1.450 1.620 0.00 0.00 +0.007 C ATOM 61 C LIG 1 10.521 0.672 2.318 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 49 58 ENDBRANCH 45 49 ENDBRANCH 43 47 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 62 ATOM 62 C LIG 1 0.699 0.503 0.438 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 0.908 0.581 1.968 0.00 0.00 -0.015 C ATOM 64 C LIG 1 -0.360 0.271 2.764 0.00 0.00 +0.007 C ATOM 65 C LIG 1 1.415 1.982 2.334 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 28