REMARK Name = BDB055076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.080 -1.046 0.221 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.438 -1.966 -0.670 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.008 -2.046 -1.577 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.593 -0.575 1.138 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.817 -2.445 -0.585 0.00 0.00 +0.159 C ATOM 6 C LIG 1 -2.746 -1.299 -1.056 0.00 0.00 +0.234 C ATOM 7 O LIG 1 -2.846 -1.002 -2.245 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -3.412 -0.621 -0.066 0.00 0.00 -0.308 N ATOM 9 H LIG 1 -2.961 -0.646 0.848 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -4.367 0.487 -0.264 0.00 0.00 +0.113 C ATOM 11 C LIG 1 -5.315 0.347 -1.492 0.00 0.00 +0.243 C ATOM 12 C LIG 1 -5.895 -1.054 -1.751 0.00 0.00 +0.338 C ATOM 13 O LIG 1 -6.164 -1.493 -2.865 0.00 0.00 -0.248 OA ATOM 14 O LIG 1 -6.083 -1.769 -0.604 0.00 0.00 -0.461 OA ATOM 15 C LIG 1 -6.494 -3.140 -0.814 0.00 0.00 +0.251 C ATOM 16 C LIG 1 -5.418 -3.964 -1.550 0.00 0.00 +0.145 C ATOM 17 N LIG 1 -4.822 -5.048 -0.776 0.00 0.00 -0.312 N ATOM 18 H LIG 1 -4.831 -5.959 -1.224 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.780 -4.958 0.100 0.00 0.00 +0.213 C ATOM 20 O LIG 1 -3.067 -5.944 0.288 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 -3.567 -3.678 0.873 0.00 0.00 +0.098 C ATOM 22 C LIG 1 -2.143 -3.131 0.756 0.00 0.00 +0.041 C BRANCH 11 23 ATOM 23 O LIG 1 -4.690 0.853 -2.677 0.00 0.00 -0.379 OA ATOM 24 H LIG 1 -3.946 0.238 -2.865 0.00 0.00 +0.211 HD ENDBRANCH 11 23 BRANCH 10 25 ATOM 25 C LIG 1 -3.576 1.821 -0.210 0.00 0.00 +0.029 C BRANCH 25 26 ATOM 26 C LIG 1 -4.328 3.118 0.174 0.00 0.00 -0.009 C ATOM 27 C LIG 1 -5.115 3.752 -0.984 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -6.120 4.776 -0.472 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -7.175 4.122 0.422 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -6.649 2.933 1.228 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -5.147 3.009 1.475 0.00 0.00 +0.003 C ENDBRANCH 25 26 ENDBRANCH 10 25 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 1.544 -0.632 -0.043 0.00 0.00 +0.166 C BRANCH 32 34 ATOM 33 C LIG 1 3.054 1.137 0.869 0.00 0.00 +0.401 C ATOM 34 N LIG 1 1.935 0.370 0.943 0.00 0.00 -0.270 N ATOM 35 H LIG 1 1.540 0.276 1.873 0.00 0.00 +0.153 HD ATOM 36 O LIG 1 3.535 1.682 1.853 0.00 0.00 -0.226 OA BRANCH 33 37 ATOM 37 O LIG 1 3.573 1.181 -0.381 0.00 0.00 -0.449 OA BRANCH 37 38 ATOM 38 C LIG 1 4.825 1.873 -0.507 0.00 0.00 +0.252 C BRANCH 38 39 ATOM 39 C LIG 1 5.976 0.935 -0.141 0.00 0.00 +0.145 C BRANCH 39 41 ATOM 40 C LIG 1 7.906 1.852 -1.376 0.00 0.00 +0.219 C ATOM 41 N LIG 1 7.276 1.572 -0.183 0.00 0.00 -0.312 N ATOM 42 H LIG 1 7.679 1.891 0.688 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 7.392 1.581 -2.459 0.00 0.00 -0.275 OA BRANCH 40 45 ATOM 44 C LIG 1 9.151 3.869 -0.519 0.00 0.00 +0.020 C ATOM 45 C LIG 1 9.286 2.524 -1.247 0.00 0.00 +0.039 C ATOM 46 C LIG 1 10.241 1.600 -0.474 0.00 0.00 +0.020 C ATOM 47 C LIG 1 9.869 2.775 -2.650 0.00 0.00 +0.020 C ENDBRANCH 40 45 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 48 ATOM 48 C LIG 1 2.503 -1.841 -0.065 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 2.556 -2.645 1.216 0.00 0.00 -0.045 A ATOM 50 C LIG 1 3.375 -2.243 2.281 0.00 0.00 +0.004 A ATOM 51 C LIG 1 3.403 -2.973 3.469 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.627 -4.122 3.602 0.00 0.00 +0.000 A ATOM 53 C LIG 1 1.819 -4.539 2.547 0.00 0.00 +0.000 A ATOM 54 C LIG 1 1.786 -3.807 1.359 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 1 32 TORSDOF 13