REMARK Name = BDB005854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.438 1.708 0.702 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.364 0.323 0.629 0.00 0.00 -0.323 N ATOM 3 C LIG 1 1.632 -0.159 0.337 0.00 0.00 +0.095 A ATOM 4 C LIG 1 2.378 0.994 0.108 0.00 0.00 +0.094 A ATOM 5 C LIG 1 3.711 0.922 -0.296 0.00 0.00 +0.061 A ATOM 6 C LIG 1 4.223 -0.352 -0.449 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.516 -1.480 -0.207 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 2.225 -1.421 0.212 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.641 2.118 0.340 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.620 -0.570 -0.896 0.00 0.00 +0.201 A ATOM 11 N LIG 1 6.517 0.430 -0.917 0.00 0.00 -0.270 N ATOM 12 H LIG 1 6.437 1.388 -0.626 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 7.675 -0.097 -1.342 0.00 0.00 +0.440 A ATOM 14 O LIG 1 8.726 0.510 -1.466 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.480 -1.426 -1.608 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 6.112 -1.699 -1.293 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.605 -2.702 0.507 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.377 -3.651 -0.499 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.790 -4.872 -0.182 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.474 -6.033 -1.404 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.454 -5.120 1.140 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.672 -4.242 2.147 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.263 -3.070 1.808 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.709 2.605 1.130 0.00 0.00 +0.233 C BRANCH 24 25 ATOM 25 C LIG 1 -0.816 2.635 2.636 0.00 0.00 +0.085 A ATOM 26 N LIG 1 -1.700 1.763 3.275 0.00 0.00 -0.249 NA ATOM 27 C LIG 1 -1.640 1.950 4.576 0.00 0.00 +0.156 A ATOM 28 S LIG 1 -0.537 3.142 5.120 0.00 0.00 -0.084 S ATOM 29 C LIG 1 -0.100 3.453 3.495 0.00 0.00 +0.073 A ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 O LIG 1 -0.475 3.931 0.618 0.00 0.00 -0.363 OA BRANCH 30 32 ATOM 31 C LIG 1 -0.553 5.496 -1.178 0.00 0.00 +0.034 C ATOM 32 C LIG 1 -0.869 4.079 -0.744 0.00 0.00 +0.158 C ENDBRANCH 30 32 ENDBRANCH 24 30 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 -0.845 -0.469 0.798 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 -1.407 -1.063 -0.511 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -1.962 0.007 -1.475 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -3.457 0.236 -1.285 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -4.276 -1.041 -1.552 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -4.847 -1.053 -2.970 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.465 -2.324 -1.299 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.466 -2.130 -0.165 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 8