REMARK Name = BDB051363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.760 -1.642 0.686 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.617 -1.237 1.378 0.00 0.00 +0.018 A ATOM 3 C LIG 1 0.404 -1.055 0.704 0.00 0.00 +0.047 A ATOM 4 C LIG 1 0.323 -1.286 -0.668 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.464 -1.712 -1.354 0.00 0.00 +0.047 A ATOM 6 C LIG 1 2.676 -1.893 -0.684 0.00 0.00 +0.018 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 4.300 -1.823 1.557 0.00 0.00 -0.111 S BRANCH 7 8 ATOM 8 C LIG 1 5.242 -0.390 0.867 0.00 0.00 +0.160 C BRANCH 8 9 ATOM 9 C LIG 1 4.765 0.874 1.585 0.00 0.00 +0.318 C ATOM 10 O LIG 1 5.295 1.367 2.570 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 3.661 1.435 1.029 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 3.277 0.928 0.287 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 6.746 -0.645 1.069 0.00 0.00 +0.026 C BRANCH 13 14 ATOM 14 C LIG 1 7.662 0.049 0.047 0.00 0.00 +0.001 C BRANCH 14 16 ATOM 15 C LIG 1 6.807 2.257 -0.891 0.00 0.00 +0.004 C ATOM 16 C LIG 1 7.713 1.576 0.123 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 17 ATOM 17 O LIG 1 -0.787 -1.151 -1.452 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.992 -0.649 -0.869 0.00 0.00 +0.232 C BRANCH 18 19 ATOM 19 C LIG 1 -2.820 -1.792 -0.285 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 -4.085 -1.291 0.402 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 -4.884 -0.596 -0.553 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 -6.054 -0.045 -0.106 0.00 0.00 +0.121 A ATOM 23 C LIG 1 -6.771 0.663 -1.075 0.00 0.00 +0.049 A ATOM 24 C LIG 1 -7.985 1.291 -0.762 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -8.759 2.018 -1.820 0.00 0.00 +0.044 C ATOM 26 C LIG 1 -8.490 1.177 0.537 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -7.780 0.470 1.508 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -6.563 -0.139 1.188 0.00 0.00 +0.045 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 13