REMARK Name = BDB028702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.350 -1.072 -0.761 0.00 0.00 +0.097 A ATOM 2 C LIG 1 0.724 -0.234 -0.340 0.00 0.00 +0.084 A ATOM 3 C LIG 1 1.352 -0.912 0.697 0.00 0.00 +0.141 A ATOM 4 C LIG 1 2.448 -0.421 1.405 0.00 0.00 +0.053 A ATOM 5 C LIG 1 2.932 0.854 1.051 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.321 1.562 -0.001 0.00 0.00 +0.053 A ATOM 7 O LIG 1 0.746 -2.110 0.914 0.00 0.00 -0.461 OA ATOM 8 C LIG 1 1.237 1.022 -0.709 0.00 0.00 +0.133 A ATOM 9 C LIG 1 -0.279 -2.201 0.025 0.00 0.00 +0.220 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -1.251 -0.739 -1.780 0.00 0.00 -0.212 N ATOM 11 H LIG 1 -1.211 0.217 -2.142 0.00 0.00 +0.174 HD BRANCH 10 12 ATOM 12 S LIG 1 -2.801 -1.383 -1.911 0.00 0.00 +0.076 S ATOM 13 O LIG 1 -2.651 -2.825 -1.933 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -3.473 -0.699 -2.995 0.00 0.00 -0.150 OA BRANCH 12 16 ATOM 15 C LIG 1 -3.453 0.440 0.046 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -3.611 -0.896 -0.389 0.00 0.00 +0.155 A ATOM 17 C LIG 1 -4.372 -1.824 0.365 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -4.902 -1.393 1.594 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -4.723 -0.087 2.041 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -4.014 0.828 1.267 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 -2.466 2.599 -0.276 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -2.769 1.300 -0.773 0.00 0.00 -0.493 OA ENDBRANCH 15 22 BRANCH 17 23 ATOM 23 C LIG 1 -4.627 -3.243 -0.094 0.00 0.00 +0.193 C BRANCH 23 24 ATOM 24 O LIG 1 -5.672 -3.864 0.652 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 -5.791 -4.748 0.266 0.00 0.00 +0.210 HD ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 8 26 ATOM 26 O LIG 1 0.651 1.756 -1.716 0.00 0.00 -0.494 OA ATOM 27 C LIG 1 1.414 1.620 -2.917 0.00 0.00 +0.277 C ENDBRANCH 8 26 BRANCH 5 28 ATOM 28 C LIG 1 4.130 1.463 1.758 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 C LIG 1 5.422 1.195 1.035 0.00 0.00 +0.229 A ATOM 30 O LIG 1 6.291 0.303 1.617 0.00 0.00 -0.445 OA ATOM 31 C LIG 1 7.352 0.270 0.765 0.00 0.00 +0.217 A ATOM 32 C LIG 1 7.096 1.137 -0.267 0.00 0.00 +0.152 A ATOM 33 N LIG 1 5.874 1.732 -0.085 0.00 0.00 -0.219 NA ENDBRANCH 28 29 BRANCH 28 34 ATOM 34 O LIG 1 4.210 0.971 3.104 0.00 0.00 -0.378 OA ATOM 35 H LIG 1 5.156 0.917 3.327 0.00 0.00 +0.211 HD ENDBRANCH 28 34 ENDBRANCH 5 28 TORSDOF 10