REMARK Name = BDB033606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.077 0.160 -1.112 0.00 0.00 +0.192 A ATOM 2 C LIG 1 -1.101 -0.285 -0.235 0.00 0.00 +0.106 A ATOM 3 C LIG 1 -1.480 0.863 0.434 0.00 0.00 +0.173 A ATOM 4 C LIG 1 -2.480 0.919 1.398 0.00 0.00 +0.055 A ATOM 5 C LIG 1 -3.145 -0.286 1.687 0.00 0.00 -0.019 A ATOM 6 C LIG 1 -2.769 -1.475 1.030 0.00 0.00 +0.052 A ATOM 7 O LIG 1 -0.724 1.906 0.002 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 -1.735 -1.504 0.075 0.00 0.00 +0.138 A ATOM 9 N LIG 1 0.167 1.464 -0.961 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 0.603 -0.670 -1.991 0.00 0.00 -0.196 N ATOM 11 H LIG 1 0.432 -1.671 -1.956 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 1.946 -0.217 -2.873 0.00 0.00 +0.082 S ATOM 13 O LIG 1 1.530 0.832 -3.777 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 2.499 -1.451 -3.404 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 4.829 1.302 0.216 0.00 0.00 +0.121 A ATOM 16 N LIG 1 4.590 2.066 -0.867 0.00 0.00 -0.203 NA ATOM 17 C LIG 1 3.716 1.591 -1.794 0.00 0.00 +0.247 A ATOM 18 C LIG 1 3.090 0.363 -1.673 0.00 0.00 +0.211 A ATOM 19 C LIG 1 3.404 -0.426 -0.562 0.00 0.00 +0.155 A ATOM 20 C LIG 1 4.268 0.057 0.417 0.00 0.00 +0.084 A BRANCH 15 22 ATOM 21 C LIG 1 6.491 2.354 1.961 0.00 0.00 +0.011 C ATOM 22 C LIG 1 5.732 1.871 1.165 0.00 0.00 -0.050 C ENDBRANCH 15 22 BRANCH 17 23 ATOM 23 O LIG 1 3.528 2.348 -2.924 0.00 0.00 -0.478 OA ATOM 24 C LIG 1 4.007 3.683 -2.820 0.00 0.00 +0.279 C ENDBRANCH 17 23 BRANCH 19 25 ATOM 25 O LIG 1 2.821 -1.655 -0.379 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 3.776 -2.706 -0.562 0.00 0.00 +0.277 C ENDBRANCH 19 25 ENDBRANCH 12 18 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 5 27 ATOM 27 C LIG 1 -4.268 -0.298 2.701 0.00 0.00 +0.178 C BRANCH 27 28 ATOM 28 N LIG 1 -5.426 0.449 2.231 0.00 0.00 -0.267 N ATOM 29 N LIG 1 -5.664 1.691 2.702 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 -6.785 2.057 2.074 0.00 0.00 +0.134 A ATOM 31 C LIG 1 -7.273 1.052 1.218 0.00 0.00 +0.041 A ATOM 32 C LIG 1 -6.376 0.018 1.346 0.00 0.00 +0.108 A ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 8 33 ATOM 33 O LIG 1 -1.324 -2.625 -0.596 0.00 0.00 -0.461 OA BRANCH 33 34 ATOM 34 C LIG 1 -1.533 -3.868 0.066 0.00 0.00 +0.444 C ATOM 35 F LIG 1 -2.843 -4.205 -0.052 0.00 0.00 -0.204 F ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10