REMARK Name = BDB052919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.397 3.764 2.129 0.00 0.00 +0.049 C ATOM 2 C LIG 1 1.451 2.950 1.308 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.852 1.915 0.474 0.00 0.00 +0.131 A ATOM 4 N LIG 1 0.959 1.199 -0.235 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -0.343 1.507 -0.143 0.00 0.00 +0.221 A ATOM 6 N LIG 1 -0.807 2.493 0.630 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 0.095 3.191 1.338 0.00 0.00 +0.121 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 3.235 1.613 0.382 0.00 0.00 -0.299 N ATOM 9 H LIG 1 3.746 2.463 0.165 0.00 0.00 +0.154 HD BRANCH 8 10 ATOM 10 C LIG 1 3.851 0.476 -0.188 0.00 0.00 +0.034 A ATOM 11 C LIG 1 5.181 0.571 -0.621 0.00 0.00 +0.051 A ATOM 12 C LIG 1 5.846 -0.553 -1.123 0.00 0.00 +0.107 A ATOM 13 C LIG 1 5.200 -1.788 -1.212 0.00 0.00 +0.028 A ATOM 14 C LIG 1 3.893 -1.902 -0.750 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.235 -0.783 -0.227 0.00 0.00 +0.023 A BRANCH 12 16 ATOM 16 S LIG 1 7.515 -0.409 -1.697 0.00 0.00 +0.059 S ATOM 17 O LIG 1 7.603 -1.157 -2.933 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 7.907 0.981 -1.639 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 N LIG 1 8.403 -1.278 -0.583 0.00 0.00 -0.185 NA ATOM 20 H LIG 1 8.723 -2.177 -0.942 0.00 0.00 +0.149 HD BRANCH 19 21 ATOM 21 C LIG 1 8.610 -0.982 0.846 0.00 0.00 +0.032 C ATOM 22 C LIG 1 7.520 -1.673 1.673 0.00 0.00 +0.029 C ATOM 23 C LIG 1 8.653 0.513 1.162 0.00 0.00 +0.029 C ATOM 24 C LIG 1 9.973 -1.594 1.221 0.00 0.00 +0.029 C ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 12 16 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 N LIG 1 -1.182 0.717 -0.924 0.00 0.00 -0.284 N ATOM 26 H LIG 1 -0.615 0.069 -1.450 0.00 0.00 +0.155 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.559 0.693 -1.159 0.00 0.00 +0.034 A ATOM 28 C LIG 1 -3.071 -0.259 -2.052 0.00 0.00 +0.027 A ATOM 29 C LIG 1 -4.442 -0.340 -2.321 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -5.341 0.529 -1.705 0.00 0.00 +0.121 A ATOM 31 C LIG 1 -4.849 1.476 -0.813 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -3.473 1.553 -0.545 0.00 0.00 +0.027 A BRANCH 30 33 ATOM 33 O LIG 1 -6.646 0.336 -2.054 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.646 1.196 -1.500 0.00 0.00 +0.244 C BRANCH 34 35 ATOM 35 C LIG 1 -8.110 0.738 -0.103 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 N LIG 1 -9.082 -0.367 -0.128 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 -8.527 -1.615 -0.661 0.00 0.00 +0.084 C ATOM 38 C LIG 1 -9.506 -2.678 -0.179 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -10.239 -2.048 0.999 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -9.551 -0.711 1.216 0.00 0.00 +0.084 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 11