REMARK Name = BDB065219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.331 -1.382 -1.218 0.00 0.00 +0.253 C ATOM 2 C LIG 1 -3.172 -0.149 -2.112 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -2.014 -0.560 -3.004 0.00 0.00 +0.177 C ATOM 4 C LIG 1 -1.172 -1.479 -2.120 0.00 0.00 +0.162 C ATOM 5 O LIG 1 -2.019 -1.955 -1.048 0.00 0.00 -0.347 OA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 -6.441 0.149 2.156 0.00 0.00 +0.147 A ATOM 7 C LIG 1 -5.253 -0.418 1.667 0.00 0.00 +0.147 A ATOM 8 N LIG 1 -4.146 -0.950 2.295 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -3.352 -1.328 1.314 0.00 0.00 +0.203 A ATOM 10 N LIG 1 -3.897 -1.073 0.084 0.00 0.00 -0.286 N ATOM 11 C LIG 1 -5.120 -0.492 0.290 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -6.000 -0.076 -0.640 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -7.106 0.432 -0.050 0.00 0.00 +0.225 A ATOM 14 N LIG 1 -7.375 0.558 1.267 0.00 0.00 -0.219 NA BRANCH 6 15 ATOM 15 N LIG 1 -6.715 0.292 3.510 0.00 0.00 -0.341 N ATOM 16 H LIG 1 -6.158 -0.314 4.101 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -7.707 0.357 3.698 0.00 0.00 +0.144 HD ENDBRANCH 6 15 ENDBRANCH 1 10 BRANCH 2 18 ATOM 18 O LIG 1 -4.321 0.147 -2.916 0.00 0.00 -0.385 OA ATOM 19 H LIG 1 -5.073 0.260 -2.293 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 -2.536 -1.320 -4.109 0.00 0.00 -0.386 OA ATOM 21 H LIG 1 -3.360 -0.853 -4.368 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 C LIG 1 0.106 -0.861 -1.533 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 S LIG 1 -0.161 0.667 -0.564 0.00 0.00 -0.157 S BRANCH 23 24 ATOM 24 C LIG 1 1.461 0.794 0.274 0.00 0.00 +0.084 C BRANCH 24 25 ATOM 25 C LIG 1 2.595 1.159 -0.694 0.00 0.00 +0.092 C BRANCH 25 26 ATOM 26 N LIG 1 3.879 1.392 -0.022 0.00 0.00 -0.311 NA ATOM 27 H LIG 1 4.527 1.820 -0.684 0.00 0.00 +0.122 HD BRANCH 26 28 ATOM 28 C LIG 1 4.488 0.161 0.481 0.00 0.00 +0.116 C BRANCH 28 29 ATOM 29 C LIG 1 5.866 0.438 1.037 0.00 0.00 -0.033 A ATOM 30 C LIG 1 6.015 1.185 2.216 0.00 0.00 +0.020 A ATOM 31 C LIG 1 7.286 1.445 2.726 0.00 0.00 +0.018 A ATOM 32 BR LIG 1 7.472 2.451 4.316 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 8.422 0.971 2.072 0.00 0.00 +0.015 A ATOM 34 C LIG 1 8.284 0.234 0.897 0.00 0.00 +0.001 A ATOM 35 C LIG 1 7.013 -0.030 0.380 0.00 0.00 +0.005 A ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11