REMARK Name = BDB040442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.483 -1.370 -1.006 0.00 0.00 +0.223 C ATOM 2 N LIG 1 0.910 -0.126 -1.180 0.00 0.00 -0.310 N ATOM 3 H LIG 1 1.106 0.607 -0.511 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.297 -2.292 -1.797 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 2.995 -2.916 0.303 0.00 0.00 +0.025 C ATOM 6 C LIG 1 2.344 -1.516 0.276 0.00 0.00 +0.066 C ATOM 7 C LIG 1 1.365 -1.440 1.470 0.00 0.00 +0.025 C BRANCH 6 8 ATOM 8 C LIG 1 3.466 -0.460 0.309 0.00 0.00 -0.033 A ATOM 9 C LIG 1 3.715 0.349 1.432 0.00 0.00 +0.006 A ATOM 10 C LIG 1 4.742 1.298 1.423 0.00 0.00 +0.029 A ATOM 11 C LIG 1 5.544 1.441 0.291 0.00 0.00 +0.105 A ATOM 12 C LIG 1 5.319 0.655 -0.838 0.00 0.00 +0.029 A ATOM 13 C LIG 1 4.293 -0.292 -0.822 0.00 0.00 +0.006 A BRANCH 11 14 ATOM 14 S LIG 1 6.818 2.667 0.265 0.00 0.00 +0.056 S ATOM 15 O LIG 1 7.093 3.034 -1.104 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 6.552 3.647 1.291 0.00 0.00 -0.153 OA BRANCH 14 17 ATOM 17 N LIG 1 8.152 1.795 0.791 0.00 0.00 -0.204 NA ATOM 18 H LIG 1 8.858 1.763 0.055 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 8.493 2.181 1.672 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 6 BRANCH 2 20 ATOM 20 C LIG 1 0.019 0.166 -2.276 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 -1.415 0.035 -1.838 0.00 0.00 -0.028 A ATOM 22 C LIG 1 -2.125 1.133 -1.352 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -3.455 1.007 -0.916 0.00 0.00 +0.047 A ATOM 24 CL LIG 1 -4.152 2.466 -0.302 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -4.130 -0.231 -0.960 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -3.378 -1.339 -1.425 0.00 0.00 +0.047 A ATOM 27 CL LIG 1 -4.025 -2.949 -1.472 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -2.051 -1.206 -1.855 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 -5.580 -0.447 -0.521 0.00 0.00 +0.108 C ATOM 30 C LIG 1 -6.558 0.672 -0.846 0.00 0.00 +0.227 C ATOM 31 O LIG 1 -6.761 1.058 -1.996 0.00 0.00 -0.275 OA ATOM 32 N LIG 1 -7.210 1.260 0.211 0.00 0.00 -0.256 N ATOM 33 H LIG 1 -7.846 2.007 -0.035 0.00 0.00 +0.157 HD ATOM 34 C LIG 1 -6.861 1.209 1.536 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -7.360 1.978 2.352 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 -5.782 0.226 1.915 0.00 0.00 +0.097 C ATOM 37 C LIG 1 -5.717 -0.927 0.930 0.00 0.00 +0.027 C ENDBRANCH 25 29 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 7