REMARK Name = BDB048024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.287 -0.937 -1.012 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -2.140 -0.322 -1.976 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.629 0.949 -2.232 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -2.243 1.821 -3.149 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -3.398 1.389 -3.806 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.932 0.130 -3.557 0.00 0.00 +0.001 A ATOM 7 N LIG 1 -0.509 1.110 -1.431 0.00 0.00 -0.331 N ATOM 8 C LIG 1 -3.316 -0.730 -2.644 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -0.252 -0.051 -0.709 0.00 0.00 +0.115 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -1.659 -4.801 0.754 0.00 0.00 +0.120 A ATOM 11 C LIG 1 -1.530 -4.661 -0.630 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -1.421 -3.396 -1.212 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -1.443 -2.252 -0.409 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -1.594 -2.389 0.976 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -1.696 -3.659 1.555 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 16 C LIG 1 -1.760 -6.294 2.599 0.00 0.00 +0.277 C ATOM 17 O LIG 1 -1.746 -6.093 1.191 0.00 0.00 -0.495 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 9 18 ATOM 18 C LIG 1 0.872 -0.212 0.196 0.00 0.00 +0.280 C ATOM 19 N LIG 1 1.459 -1.473 0.133 0.00 0.00 -0.180 N ATOM 20 H LIG 1 1.116 -2.186 -0.501 0.00 0.00 +0.177 HD ATOM 21 O LIG 1 1.308 0.685 0.900 0.00 0.00 -0.267 OA BRANCH 19 22 ATOM 22 S LIG 1 2.619 -2.023 1.176 0.00 0.00 +0.075 S ATOM 23 O LIG 1 2.221 -1.737 2.536 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 2.917 -3.377 0.758 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 4.032 -1.027 0.761 0.00 0.00 +0.109 A ATOM 26 C LIG 1 4.343 0.096 1.536 0.00 0.00 +0.031 A ATOM 27 C LIG 1 5.465 0.861 1.216 0.00 0.00 +0.040 A ATOM 28 C LIG 1 6.267 0.490 0.140 0.00 0.00 +0.124 A ATOM 29 F LIG 1 7.342 1.226 -0.166 0.00 0.00 -0.205 F ATOM 30 C LIG 1 5.971 -0.637 -0.623 0.00 0.00 +0.040 A ATOM 31 C LIG 1 4.849 -1.406 -0.312 0.00 0.00 +0.031 A ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 9 18 BRANCH 7 32 ATOM 32 C LIG 1 0.329 2.313 -1.448 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -0.298 3.479 -0.717 0.00 0.00 -0.027 A ATOM 34 C LIG 1 -0.729 3.367 0.615 0.00 0.00 +0.017 A ATOM 35 C LIG 1 -1.299 4.459 1.291 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -1.410 5.687 0.624 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -0.971 5.817 -0.693 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -0.416 4.722 -1.356 0.00 0.00 +0.005 A BRANCH 35 39 ATOM 39 C LIG 1 -1.747 4.323 2.726 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -2.782 5.152 3.042 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.753 4.617 3.609 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.170 3.067 3.041 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 8