REMARK Name = BDB043178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.488 1.648 -1.510 0.00 0.00 +0.177 C ATOM 2 O LIG 1 -2.978 0.700 -0.550 0.00 0.00 -0.459 OA ATOM 3 C LIG 1 -3.864 -0.132 0.066 0.00 0.00 +0.338 C ATOM 4 O LIG 1 -5.067 -0.174 -0.149 0.00 0.00 -0.248 OA ATOM 5 C LIG 1 -3.131 -1.038 1.062 0.00 0.00 +0.243 C ATOM 6 C LIG 1 -2.353 -2.103 0.245 0.00 0.00 +0.113 C ATOM 7 N LIG 1 -1.174 -2.649 0.926 0.00 0.00 -0.308 N ATOM 8 H LIG 1 -1.299 -3.433 1.554 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 0.057 -2.076 1.090 0.00 0.00 +0.237 C ATOM 10 O LIG 1 0.853 -2.654 1.844 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 0.462 -0.765 0.371 0.00 0.00 +0.197 C ATOM 12 C LIG 1 0.468 -0.893 -1.160 0.00 0.00 +0.263 C ATOM 13 O LIG 1 -0.533 0.011 -1.683 0.00 0.00 -0.462 OA ATOM 14 C LIG 1 -0.880 -0.164 -2.976 0.00 0.00 +0.307 C ATOM 15 O LIG 1 -0.379 -0.999 -3.721 0.00 0.00 -0.251 OA ATOM 16 C LIG 1 -2.011 0.742 -3.416 0.00 0.00 +0.124 C ATOM 17 C LIG 1 -2.365 1.942 -2.525 0.00 0.00 +0.056 C ENDROOT BRANCH 11 18 ATOM 18 N LIG 1 1.785 -0.403 0.895 0.00 0.00 -0.300 N ATOM 19 H LIG 1 2.265 -1.121 1.435 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 2.359 0.825 0.680 0.00 0.00 +0.234 C ATOM 21 O LIG 1 1.807 1.715 0.035 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 3.725 1.021 1.360 0.00 0.00 +0.166 C BRANCH 22 23 ATOM 23 N LIG 1 4.498 1.928 0.521 0.00 0.00 -0.269 N ATOM 24 H LIG 1 4.114 2.847 0.344 0.00 0.00 +0.153 HD ATOM 25 C LIG 1 5.209 1.442 -0.535 0.00 0.00 +0.401 C ATOM 26 O LIG 1 5.468 0.263 -0.717 0.00 0.00 -0.226 OA BRANCH 25 27 ATOM 27 O LIG 1 5.537 2.471 -1.347 0.00 0.00 -0.445 OA BRANCH 27 28 ATOM 28 C LIG 1 6.255 2.232 -2.586 0.00 0.00 +0.107 C ATOM 29 C LIG 1 6.422 3.625 -3.213 0.00 0.00 +0.055 C ATOM 30 C LIG 1 5.434 1.361 -3.545 0.00 0.00 +0.055 C ATOM 31 C LIG 1 7.645 1.642 -2.323 0.00 0.00 +0.055 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C LIG 1 3.482 1.585 2.767 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 4.700 1.483 3.656 0.00 0.00 -0.045 A ATOM 34 C LIG 1 4.865 0.382 4.506 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.995 0.280 5.320 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.970 1.274 5.289 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.817 2.372 4.443 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.688 2.476 3.630 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 20 22 ENDBRANCH 11 18 BRANCH 5 39 ATOM 39 O LIG 1 -2.249 -0.284 1.899 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 -2.785 0.379 2.369 0.00 0.00 +0.211 HD ENDBRANCH 5 39 BRANCH 1 41 ATOM 41 C LIG 1 -3.914 2.903 -0.724 0.00 0.00 +0.047 C BRANCH 41 43 ATOM 42 C LIG 1 -4.900 5.207 -0.611 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -4.501 4.063 -1.548 0.00 0.00 -0.014 C ATOM 44 C LIG 1 -5.706 3.635 -2.385 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 1 41 BRANCH 6 45 ATOM 45 C LIG 1 -3.241 -3.226 -0.348 0.00 0.00 +0.029 C BRANCH 45 46 ATOM 46 C LIG 1 -4.274 -3.916 0.573 0.00 0.00 -0.009 C ATOM 47 C LIG 1 -5.141 -4.911 -0.236 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -4.721 -6.362 -0.030 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -4.826 -6.779 1.437 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -4.549 -5.634 2.413 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -3.629 -4.585 1.799 0.00 0.00 +0.003 C ENDBRANCH 45 46 ENDBRANCH 6 45 TORSDOF 12