REMARK Name = BDB021822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.920 -0.632 -1.006 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -1.936 0.286 -0.708 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.536 1.375 0.033 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -0.552 1.586 0.009 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.084 0.100 -1.105 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.455 -0.598 -0.453 0.00 0.00 +0.080 C ATOM 7 C LIG 1 1.411 0.141 -1.403 0.00 0.00 +0.038 C ATOM 8 C LIG 1 2.874 -0.276 -1.208 0.00 0.00 +0.086 C ATOM 9 N LIG 1 3.123 -0.566 0.208 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 2.400 -1.789 0.612 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.037 -1.963 -0.078 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 4.563 -0.593 0.562 0.00 0.00 +0.054 C ATOM 13 C LIG 1 4.823 -1.115 1.989 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 5.271 0.782 0.404 0.00 0.00 +0.018 C BRANCH 14 15 ATOM 15 C LIG 1 4.841 1.917 1.345 0.00 0.00 -0.002 C ATOM 16 C LIG 1 3.421 2.421 1.145 0.00 0.00 +0.004 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 6 BRANCH 3 17 ATOM 17 C LIG 1 -2.352 2.369 0.611 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -1.708 3.494 1.145 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -2.437 4.527 1.760 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -3.832 4.425 1.826 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -4.478 3.305 1.305 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.741 2.281 0.705 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -1.728 5.742 2.304 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -0.469 5.468 2.749 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -2.376 6.317 3.355 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -1.587 6.721 1.369 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -1.259 -1.662 -1.998 0.00 0.00 +0.126 C BRANCH 27 28 ATOM 28 C LIG 1 -2.073 -2.826 -1.414 0.00 0.00 +0.125 C BRANCH 28 29 ATOM 29 N LIG 1 -2.337 -3.824 -2.477 0.00 0.00 -0.189 NA ATOM 30 H LIG 1 -1.509 -4.340 -2.779 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 S LIG 1 -3.566 -4.942 -2.154 0.00 0.00 +0.051 S ATOM 32 O LIG 1 -3.348 -5.391 -0.795 0.00 0.00 -0.154 OA ATOM 33 O LIG 1 -3.504 -5.881 -3.253 0.00 0.00 -0.154 OA BRANCH 31 35 ATOM 34 C LIG 1 -6.158 -4.519 -1.687 0.00 0.00 +0.030 C ATOM 35 C LIG 1 -5.044 -4.046 -2.260 0.00 0.00 +0.145 C ENDBRANCH 31 35 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11