REMARK Name = BDB057147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.078 0.010 -0.833 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.541 -0.408 -0.784 0.00 0.00 -0.034 A ATOM 3 C LIG 1 1.958 -1.374 0.143 0.00 0.00 +0.005 A ATOM 4 C LIG 1 3.303 -1.750 0.231 0.00 0.00 +0.009 A ATOM 5 C LIG 1 4.272 -1.178 -0.608 0.00 0.00 -0.018 A ATOM 6 C LIG 1 3.850 -0.217 -1.538 0.00 0.00 +0.009 A ATOM 7 C LIG 1 2.508 0.167 -1.623 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 5.686 -1.575 -0.514 0.00 0.00 -0.018 A ATOM 9 C LIG 1 6.382 -1.487 0.703 0.00 0.00 +0.008 A ATOM 10 C LIG 1 7.726 -1.860 0.793 0.00 0.00 +0.001 A ATOM 11 C LIG 1 8.395 -2.329 -0.335 0.00 0.00 +0.000 A ATOM 12 C LIG 1 7.722 -2.427 -1.550 0.00 0.00 +0.001 A ATOM 13 C LIG 1 6.379 -2.051 -1.638 0.00 0.00 +0.008 A ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 14 ATOM 14 S LIG 1 -0.638 -0.276 -2.516 0.00 0.00 -0.117 S BRANCH 14 20 ATOM 15 C LIG 1 -5.365 2.037 -2.411 0.00 0.00 +0.047 C ATOM 16 C LIG 1 -4.525 0.848 -2.040 0.00 0.00 -0.008 A ATOM 17 C LIG 1 -5.022 -0.162 -1.204 0.00 0.00 +0.124 A ATOM 18 C LIG 1 -4.232 -1.271 -0.893 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -2.909 -1.331 -1.331 0.00 0.00 +0.018 A ATOM 20 C LIG 1 -2.370 -0.285 -2.083 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -3.188 0.783 -2.463 0.00 0.00 +0.021 A BRANCH 17 22 ATOM 22 O LIG 1 -6.303 -0.025 -0.733 0.00 0.00 -0.481 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.416 -0.181 0.680 0.00 0.00 +0.349 C BRANCH 23 24 ATOM 24 C LIG 1 -5.595 0.778 1.539 0.00 0.00 +0.343 C ATOM 25 O LIG 1 -5.100 1.841 1.204 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 -5.445 0.326 2.803 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 -4.862 0.991 3.237 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 14 20 ENDBRANCH 1 14 BRANCH 1 28 ATOM 28 C LIG 1 -0.122 1.476 -0.377 0.00 0.00 +0.054 C BRANCH 28 29 ATOM 29 C LIG 1 -0.320 1.577 1.122 0.00 0.00 -0.040 A ATOM 30 C LIG 1 0.775 1.688 1.991 0.00 0.00 +0.045 A ATOM 31 C LIG 1 0.567 1.746 3.370 0.00 0.00 +0.162 A ATOM 32 F LIG 1 1.624 1.845 4.187 0.00 0.00 -0.202 F ATOM 33 C LIG 1 -0.717 1.691 3.897 0.00 0.00 +0.193 A ATOM 34 F LIG 1 -0.906 1.736 5.224 0.00 0.00 -0.199 F ATOM 35 C LIG 1 -1.804 1.580 3.042 0.00 0.00 +0.162 A ATOM 36 F LIG 1 -3.049 1.512 3.539 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -1.616 1.523 1.662 0.00 0.00 +0.045 A ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 10