REMARK Name = BDB055691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.669 -1.243 -1.535 0.00 0.00 +0.091 C ATOM 2 C LIG 1 1.762 -0.019 -1.325 0.00 0.00 +0.035 C ATOM 3 C LIG 1 0.279 -0.308 -1.619 0.00 0.00 +0.090 C ATOM 4 C LIG 1 -0.118 -1.710 -1.135 0.00 0.00 +0.093 C ATOM 5 N LIG 1 0.731 -2.801 -1.629 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 0.200 -3.427 -2.235 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 1.939 -2.341 -2.333 0.00 0.00 +0.101 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.633 0.743 -0.993 0.00 0.00 +0.217 C ATOM 9 N LIG 1 -1.930 0.711 -1.460 0.00 0.00 -0.314 N ATOM 10 H LIG 1 -2.238 -0.077 -2.016 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.258 1.551 -0.150 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.970 1.553 -0.881 0.00 0.00 +0.117 C BRANCH 12 13 ATOM 13 C LIG 1 -3.487 1.042 0.490 0.00 0.00 +0.066 C BRANCH 13 14 ATOM 14 C LIG 1 -4.498 1.959 1.179 0.00 0.00 -0.038 A ATOM 15 C LIG 1 -5.290 2.890 0.488 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.206 3.696 1.170 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.351 3.581 2.550 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.580 2.658 3.252 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.664 1.854 2.572 0.00 0.00 +0.004 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 -4.005 -0.393 0.369 0.00 0.00 -0.038 A ATOM 21 C LIG 1 -3.304 -1.441 0.988 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -3.742 -2.760 0.864 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.886 -3.049 0.124 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.596 -2.019 -0.489 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.159 -0.698 -0.369 0.00 0.00 +0.004 A ENDBRANCH 13 20 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 26 ATOM 26 N LIG 1 3.019 -1.792 -0.204 0.00 0.00 -0.186 NA ATOM 27 H LIG 1 2.291 -2.367 0.227 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 S LIG 1 4.550 -2.440 0.024 0.00 0.00 +0.059 S ATOM 29 O LIG 1 5.010 -2.971 -1.241 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 4.483 -3.257 1.215 0.00 0.00 -0.153 OA BRANCH 28 35 ATOM 31 C LIG 1 7.787 2.494 1.433 0.00 0.00 +0.044 C ATOM 32 C LIG 1 6.970 1.288 1.068 0.00 0.00 -0.050 A ATOM 33 C LIG 1 7.242 0.580 -0.111 0.00 0.00 +0.005 A ATOM 34 C LIG 1 6.505 -0.559 -0.439 0.00 0.00 +0.029 A ATOM 35 C LIG 1 5.497 -0.995 0.422 0.00 0.00 +0.105 A ATOM 36 C LIG 1 5.228 -0.313 1.611 0.00 0.00 +0.029 A ATOM 37 C LIG 1 5.967 0.826 1.932 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 8