REMARK Name = BDB054601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.696 0.888 -2.082 0.00 0.00 -0.001 A ATOM 2 C LIG 1 0.994 -0.277 -1.347 0.00 0.00 +0.137 A ATOM 3 C LIG 1 2.197 -0.975 -1.528 0.00 0.00 +0.092 A ATOM 4 C LIG 1 3.150 -0.513 -2.435 0.00 0.00 +0.124 A ATOM 5 C LIG 1 2.874 0.627 -3.184 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.662 1.309 -3.012 0.00 0.00 +0.011 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.653 2.655 -0.748 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.608 1.633 -1.877 0.00 0.00 +0.035 C ATOM 9 C LIG 1 -0.791 3.099 -2.178 0.00 0.00 +0.022 C BRANCH 7 12 ATOM 10 N LIG 1 -1.560 1.837 1.316 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -0.647 1.387 1.414 0.00 0.00 +0.176 HD ATOM 12 C LIG 1 -1.802 2.617 0.188 0.00 0.00 +0.235 C ATOM 13 O LIG 1 -2.851 3.185 -0.063 0.00 0.00 -0.274 OA BRANCH 10 14 ATOM 14 S LIG 1 -2.542 1.652 2.625 0.00 0.00 +0.045 S ATOM 15 O LIG 1 -1.686 1.096 3.656 0.00 0.00 -0.155 OA ATOM 16 O LIG 1 -3.273 2.871 2.881 0.00 0.00 -0.155 OA BRANCH 14 17 ATOM 17 C LIG 1 -3.677 0.352 2.144 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 C LIG 1 -4.586 0.715 0.977 0.00 0.00 +0.024 C BRANCH 18 19 ATOM 19 C LIG 1 -5.606 -0.376 0.643 0.00 0.00 +0.001 C BRANCH 19 21 ATOM 20 C LIG 1 -7.726 -1.570 1.288 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -6.664 -0.576 1.729 0.00 0.00 -0.003 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 14 ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 2 22 ATOM 22 O LIG 1 0.021 -0.784 -0.508 0.00 0.00 -0.436 OA BRANCH 22 23 ATOM 23 C LIG 1 0.403 -0.940 0.811 0.00 0.00 +0.239 A ATOM 24 C LIG 1 0.238 -2.179 1.424 0.00 0.00 +0.103 A ATOM 25 CL LIG 1 -0.353 -3.555 0.580 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 0.567 -2.291 2.772 0.00 0.00 +0.039 A ATOM 27 C LIG 1 1.037 -1.169 3.470 0.00 0.00 +0.074 A ATOM 28 C LIG 1 1.141 0.029 2.776 0.00 0.00 +0.127 A ATOM 29 N LIG 1 0.811 0.180 1.468 0.00 0.00 -0.219 NA BRANCH 27 30 ATOM 30 C LIG 1 1.387 -1.245 4.927 0.00 0.00 +0.419 C ATOM 31 F LIG 1 1.998 -0.126 5.400 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.301 -1.453 5.718 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.240 -2.271 5.194 0.00 0.00 -0.166 F ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 34 ATOM 34 O LIG 1 4.284 -1.273 -2.507 0.00 0.00 -0.490 OA BRANCH 34 35 ATOM 35 C LIG 1 5.345 -0.777 -3.323 0.00 0.00 +0.257 C BRANCH 35 36 ATOM 36 C LIG 1 6.536 -1.729 -3.202 0.00 0.00 +0.200 C BRANCH 36 37 ATOM 37 O LIG 1 7.629 -1.338 -4.033 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 8.415 -0.299 -3.467 0.00 0.00 +0.194 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 14