REMARK Name = BDB043176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.493 -1.637 2.822 0.00 0.00 -0.251 OA ATOM 2 C LIG 1 0.901 -2.372 2.036 0.00 0.00 +0.307 C ATOM 3 O LIG 1 -0.390 -2.144 1.681 0.00 0.00 -0.462 OA ATOM 4 C LIG 1 -0.662 -2.054 0.269 0.00 0.00 +0.263 C ATOM 5 C LIG 1 -1.586 -0.858 -0.029 0.00 0.00 +0.197 C ATOM 6 C LIG 1 -1.180 -0.319 -1.405 0.00 0.00 +0.237 C ATOM 7 O LIG 1 -1.567 -0.891 -2.433 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -0.316 0.721 -1.567 0.00 0.00 -0.308 N ATOM 9 H LIG 1 -0.192 0.923 -2.554 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.161 1.784 -0.649 0.00 0.00 +0.113 C ATOM 11 C LIG 1 1.204 1.311 0.398 0.00 0.00 +0.243 C ATOM 12 C LIG 1 2.356 0.583 -0.309 0.00 0.00 +0.338 C ATOM 13 O LIG 1 3.041 1.081 -1.194 0.00 0.00 -0.248 OA ATOM 14 O LIG 1 2.526 -0.673 0.199 0.00 0.00 -0.458 OA ATOM 15 C LIG 1 3.633 -1.436 -0.334 0.00 0.00 +0.190 C ATOM 16 C LIG 1 3.259 -2.927 -0.267 0.00 0.00 +0.046 C ATOM 17 C LIG 1 2.982 -3.517 1.126 0.00 0.00 +0.015 C ATOM 18 C LIG 1 1.498 -3.647 1.482 0.00 0.00 +0.121 C ENDROOT BRANCH 5 19 ATOM 19 N LIG 1 -2.985 -1.292 -0.135 0.00 0.00 -0.296 N ATOM 20 H LIG 1 -3.178 -1.972 -0.859 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -4.010 -0.416 0.136 0.00 0.00 +0.261 C ATOM 22 O LIG 1 -3.827 0.689 0.637 0.00 0.00 -0.269 OA BRANCH 21 23 ATOM 23 C LIG 1 -5.328 -0.877 -0.237 0.00 0.00 +0.103 A ATOM 24 N LIG 1 -6.434 -0.066 -0.095 0.00 0.00 -0.351 N ATOM 25 H LIG 1 -6.391 0.876 0.271 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -7.576 -0.705 -0.512 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -7.199 -1.978 -0.930 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.190 -2.857 -1.408 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -9.522 -2.427 -1.452 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -9.869 -1.146 -1.028 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -8.902 -0.258 -0.548 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -5.790 -2.078 -0.750 0.00 0.00 +0.040 A ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 11 33 ATOM 33 O LIG 1 0.562 0.594 1.435 0.00 0.00 -0.379 OA ATOM 34 H LIG 1 1.241 0.202 2.024 0.00 0.00 +0.211 HD ENDBRANCH 11 33 BRANCH 10 35 ATOM 35 C LIG 1 -1.040 2.567 -0.063 0.00 0.00 +0.029 C BRANCH 35 36 ATOM 36 C LIG 1 -0.833 4.095 0.031 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -2.156 4.791 0.382 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.035 6.316 0.326 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -0.630 6.830 0.639 0.00 0.00 +0.000 C ATOM 40 C LIG 1 0.100 5.909 1.603 0.00 0.00 +0.000 C ATOM 41 C LIG 1 0.260 4.494 1.038 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 10 35 BRANCH 15 42 ATOM 42 C LIG 1 4.931 -1.037 0.419 0.00 0.00 +0.129 C BRANCH 42 43 ATOM 43 N LIG 1 6.211 -1.577 -0.027 0.00 0.00 -0.295 NA ATOM 44 C LIG 1 6.535 -1.403 -1.442 0.00 0.00 +0.112 C ATOM 45 C LIG 1 7.945 -1.947 -1.724 0.00 0.00 +0.175 C ATOM 46 O LIG 1 8.099 -3.345 -1.438 0.00 0.00 -0.377 OA ATOM 47 C LIG 1 7.093 -3.867 -0.565 0.00 0.00 +0.175 C ATOM 48 C LIG 1 6.625 -2.873 0.513 0.00 0.00 +0.112 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 7