REMARK Name = BDB034021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.804 0.670 -0.498 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.140 -0.448 -0.043 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.725 -1.257 0.178 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.234 1.627 -1.016 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.336 0.599 -0.333 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 2.842 -1.687 -1.149 0.00 0.00 +0.213 C ATOM 7 N LIG 1 2.855 -0.325 -1.350 0.00 0.00 -0.304 N ATOM 8 H LIG 1 2.934 0.014 -2.300 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.405 -2.199 -0.123 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 3.339 -3.967 -2.100 0.00 0.00 +0.013 C ATOM 11 C LIG 1 3.385 -2.468 -2.328 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 2.924 2.010 -0.479 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 4.369 2.079 -0.083 0.00 0.00 +0.082 A ATOM 14 S LIG 1 5.381 3.280 -0.775 0.00 0.00 -0.072 S ATOM 15 C LIG 1 6.708 2.708 0.158 0.00 0.00 +0.039 A ATOM 16 C LIG 1 6.282 1.637 0.942 0.00 0.00 +0.078 A ATOM 17 C LIG 1 7.214 1.005 1.786 0.00 0.00 +0.029 A ATOM 18 C LIG 1 8.539 1.458 1.823 0.00 0.00 +0.006 A ATOM 19 C LIG 1 8.961 2.537 1.035 0.00 0.00 -0.044 A ATOM 20 C LIG 1 8.035 3.175 0.190 0.00 0.00 +0.021 A ATOM 21 N LIG 1 4.946 1.298 0.805 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 10.397 3.034 1.073 0.00 0.00 +0.013 C ATOM 23 C LIG 1 10.783 3.531 2.469 0.00 0.00 +0.012 C ATOM 24 C LIG 1 11.376 1.961 0.588 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -1.308 -0.642 -0.203 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -1.716 -2.105 0.132 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -1.461 -2.490 1.604 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -1.292 -3.998 1.819 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.093 -4.814 0.815 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -1.655 -4.530 -0.624 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -1.076 -3.125 -0.822 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -2.095 0.411 0.627 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 -3.524 0.183 0.767 0.00 0.00 -0.313 N ATOM 34 H LIG 1 -3.908 0.179 1.703 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -4.381 0.154 -0.311 0.00 0.00 +0.216 C ATOM 36 O LIG 1 -4.000 0.217 -1.474 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.847 0.029 0.085 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -6.716 -0.370 -1.110 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -8.198 -0.385 -0.734 0.00 0.00 +0.085 C ATOM 40 N LIG 1 -8.690 0.869 -0.141 0.00 0.00 -0.295 NA ATOM 41 C LIG 1 -7.846 1.280 0.989 0.00 0.00 +0.085 C ATOM 42 C LIG 1 -6.349 1.346 0.682 0.00 0.00 +0.028 C BRANCH 40 43 ATOM 43 C LIG 1 -8.780 1.936 -1.161 0.00 0.00 +0.108 C ATOM 44 C LIG 1 -9.971 1.692 -2.109 0.00 0.00 +0.181 C ATOM 45 O LIG 1 -10.467 3.039 -1.870 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 -9.648 3.111 -0.668 0.00 0.00 +0.181 C ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 12