REMARK Name = BDB048014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.026 -0.236 0.955 0.00 0.00 +0.115 A ATOM 2 N LIG 1 -1.818 -1.291 1.390 0.00 0.00 -0.331 N ATOM 3 C LIG 1 -3.121 -0.868 1.597 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -3.165 0.491 1.283 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -4.387 1.185 1.415 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -5.529 0.503 1.843 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -5.466 -0.853 2.144 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -4.266 -1.560 2.030 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -1.851 0.880 0.891 0.00 0.00 +0.020 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.386 2.209 0.541 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -0.609 2.940 1.443 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -0.163 4.217 1.100 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.478 4.773 -0.143 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -1.262 4.045 -1.039 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -1.722 2.768 -0.695 0.00 0.00 +0.012 A BRANCH 13 16 ATOM 16 O LIG 1 0.039 6.020 -0.356 0.00 0.00 -0.495 OA ATOM 17 C LIG 1 -0.246 6.631 -1.608 0.00 0.00 +0.277 C ENDBRANCH 13 16 ENDBRANCH 9 10 BRANCH 1 20 ATOM 18 N LIG 1 0.713 0.121 -0.605 0.00 0.00 -0.180 N ATOM 19 H LIG 1 0.011 0.525 -1.213 0.00 0.00 +0.177 HD ATOM 20 C LIG 1 0.385 -0.360 0.660 0.00 0.00 +0.280 C ATOM 21 O LIG 1 1.198 -0.862 1.420 0.00 0.00 -0.267 OA BRANCH 18 22 ATOM 22 S LIG 1 2.186 -0.114 -1.335 0.00 0.00 +0.075 S ATOM 23 O LIG 1 2.509 -1.515 -1.188 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 2.075 0.509 -2.637 0.00 0.00 -0.150 OA BRANCH 22 26 ATOM 25 C LIG 1 4.522 0.413 0.052 0.00 0.00 +0.086 A ATOM 26 C LIG 1 3.283 0.888 -0.377 0.00 0.00 +0.123 A ATOM 27 C LIG 1 2.867 2.177 -0.015 0.00 0.00 +0.029 A ATOM 28 C LIG 1 3.673 2.970 0.803 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.899 2.484 1.257 0.00 0.00 +0.001 A ATOM 30 C LIG 1 5.329 1.212 0.876 0.00 0.00 +0.017 A BRANCH 25 31 ATOM 31 C LIG 1 5.077 -0.859 -0.424 0.00 0.00 +0.341 C ATOM 32 O LIG 1 5.378 -1.061 -1.586 0.00 0.00 -0.245 OA BRANCH 31 34 ATOM 33 C LIG 1 5.664 -2.997 0.268 0.00 0.00 +0.280 C ATOM 34 O LIG 1 5.202 -1.696 0.631 0.00 0.00 -0.464 OA ENDBRANCH 31 34 ENDBRANCH 25 31 ENDBRANCH 22 26 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 2 35 ATOM 35 C LIG 1 -1.353 -2.669 1.562 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 -1.194 -3.366 0.231 0.00 0.00 -0.027 A ATOM 37 C LIG 1 -2.314 -3.702 -0.547 0.00 0.00 +0.017 A ATOM 38 C LIG 1 -2.170 -4.329 -1.797 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -0.880 -4.606 -2.271 0.00 0.00 +0.012 A ATOM 40 C LIG 1 0.237 -4.282 -1.505 0.00 0.00 +0.001 A ATOM 41 C LIG 1 0.081 -3.674 -0.259 0.00 0.00 +0.005 A BRANCH 38 42 ATOM 42 C LIG 1 -3.382 -4.656 -2.634 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -4.486 -4.936 -1.885 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.738 -3.629 -3.454 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.201 -5.737 -3.443 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 10