REMARK Name = BDB052025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.848 -0.247 -0.669 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.770 0.901 -1.447 0.00 0.00 +0.047 A ATOM 3 S LIG 1 0.819 1.032 -2.100 0.00 0.00 -0.068 S ATOM 4 C LIG 1 1.284 -0.397 -1.268 0.00 0.00 +0.117 A ATOM 5 N LIG 1 0.331 -0.973 -0.567 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.297 -1.573 1.485 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -4.426 -1.152 0.163 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.301 -0.721 -0.553 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.036 -0.701 0.047 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.908 -1.157 1.363 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.031 -1.588 2.074 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 O LIG 1 -5.306 -2.020 2.291 0.00 0.00 -0.489 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.657 -1.699 1.943 0.00 0.00 +0.170 C ATOM 14 C LIG 1 -7.274 -2.885 1.204 0.00 0.00 +0.052 C BRANCH 13 16 ATOM 15 C LIG 1 -6.892 -0.229 4.001 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -7.425 -1.442 3.250 0.00 0.00 +0.041 C ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 2 17 ATOM 17 C LIG 1 -1.745 1.957 -1.728 0.00 0.00 -0.009 A ATOM 18 C LIG 1 -2.125 2.261 -3.040 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -3.068 3.263 -3.289 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -3.648 3.979 -2.238 0.00 0.00 +0.130 A ATOM 21 C LIG 1 -3.273 3.681 -0.928 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -2.328 2.677 -0.677 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 O LIG 1 -4.551 4.925 -2.630 0.00 0.00 -0.406 OA BRANCH 23 24 ATOM 24 C LIG 1 -5.163 5.712 -1.622 0.00 0.00 +0.575 C ATOM 25 F LIG 1 -5.877 4.946 -0.770 0.00 0.00 -0.133 F ATOM 26 F LIG 1 -4.244 6.421 -0.932 0.00 0.00 -0.133 F ATOM 27 F LIG 1 -6.011 6.585 -2.210 0.00 0.00 -0.133 F ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 2 17 BRANCH 4 28 ATOM 28 C LIG 1 2.686 -0.919 -1.386 0.00 0.00 +0.291 C BRANCH 28 29 ATOM 29 O LIG 1 3.527 -0.044 -0.633 0.00 0.00 -0.485 OA BRANCH 29 30 ATOM 30 C LIG 1 4.857 -0.352 -0.579 0.00 0.00 +0.122 A ATOM 31 C LIG 1 5.483 -1.423 -1.216 0.00 0.00 +0.052 A ATOM 32 C LIG 1 6.869 -1.627 -1.076 0.00 0.00 -0.005 A ATOM 33 C LIG 1 7.524 -2.792 -1.769 0.00 0.00 +0.047 C ATOM 34 C LIG 1 7.629 -0.750 -0.282 0.00 0.00 +0.124 A ATOM 35 C LIG 1 6.998 0.324 0.348 0.00 0.00 +0.049 A ATOM 36 C LIG 1 5.622 0.517 0.199 0.00 0.00 +0.049 A BRANCH 34 37 ATOM 37 O LIG 1 8.967 -1.028 -0.204 0.00 0.00 -0.481 OA BRANCH 37 38 ATOM 38 C LIG 1 9.740 -0.274 0.720 0.00 0.00 +0.349 C BRANCH 38 39 ATOM 39 C LIG 1 11.175 -0.764 0.771 0.00 0.00 +0.343 C ATOM 40 O LIG 1 12.153 -0.072 1.017 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 11.320 -2.091 0.581 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 12.284 -2.245 0.655 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 14