REMARK Name = BDB001270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.003 0.435 1.450 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -0.351 -0.661 2.253 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.590 -1.685 2.439 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.849 -1.622 1.836 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.210 -0.517 1.058 0.00 0.00 -0.007 A ATOM 6 C LIG 1 1.273 0.509 0.871 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.882 1.481 1.308 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.223 1.753 -0.059 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 0.004 3.977 -0.886 0.00 0.00 -0.068 C ATOM 10 C LIG 1 -0.558 2.979 -0.521 0.00 0.00 -0.059 C BRANCH 9 12 ATOM 11 C LIG 1 -0.043 6.449 -0.932 0.00 0.00 +0.052 C ATOM 12 C LIG 1 0.707 5.188 -1.330 0.00 0.00 +0.186 C BRANCH 12 13 ATOM 13 O LIG 1 0.845 5.157 -2.747 0.00 0.00 -0.380 OA ATOM 14 H LIG 1 -0.046 5.021 -3.111 0.00 0.00 +0.211 HD ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 S LIG 1 -1.913 -0.843 3.106 0.00 0.00 -0.086 S BRANCH 15 16 ATOM 16 C LIG 1 -3.127 -0.669 1.799 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -3.269 -1.556 0.706 0.00 0.00 -0.027 A ATOM 18 C LIG 1 -2.351 -2.753 0.550 0.00 0.00 +0.036 C ATOM 19 C LIG 1 -2.868 -3.815 -0.417 0.00 0.00 +0.005 C ATOM 20 C LIG 1 -3.295 -3.160 -1.718 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -4.459 -2.210 -1.464 0.00 0.00 +0.039 C ATOM 22 C LIG 1 -4.267 -1.296 -0.269 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -5.154 -0.215 -0.092 0.00 0.00 +0.125 A ATOM 24 C LIG 1 -5.014 0.642 0.995 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -4.011 0.412 1.933 0.00 0.00 +0.019 A BRANCH 23 26 ATOM 26 O LIG 1 -6.116 -0.036 -1.055 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -7.395 0.370 -0.546 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 -8.441 0.091 -1.614 0.00 0.00 +0.343 C ATOM 29 O LIG 1 -9.637 0.299 -1.472 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -7.919 -0.415 -2.759 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -6.945 -0.500 -2.662 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 5 32 ATOM 32 C LIG 1 3.573 -0.440 0.405 0.00 0.00 +0.264 C BRANCH 32 33 ATOM 33 O LIG 1 4.569 -0.803 1.361 0.00 0.00 -0.487 OA BRANCH 33 34 ATOM 34 C LIG 1 5.865 -0.847 0.931 0.00 0.00 +0.121 A ATOM 35 C LIG 1 6.318 -0.549 -0.355 0.00 0.00 +0.046 A ATOM 36 C LIG 1 7.682 -0.642 -0.658 0.00 0.00 +0.016 A ATOM 37 C LIG 1 8.612 -1.026 0.319 0.00 0.00 +0.055 A ATOM 38 C LIG 1 8.148 -1.331 1.606 0.00 0.00 +0.016 A ATOM 39 C LIG 1 6.787 -1.235 1.906 0.00 0.00 +0.046 A BRANCH 37 40 ATOM 40 C LIG 1 10.077 -1.152 -0.022 0.00 0.00 +0.417 C ATOM 41 F LIG 1 10.384 -2.374 -0.537 0.00 0.00 -0.166 F ATOM 42 F LIG 1 10.897 -0.982 1.052 0.00 0.00 -0.166 F ATOM 43 F LIG 1 10.487 -0.241 -0.949 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 15