REMARK Name = BDB047713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.361 0.806 2.533 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.126 1.093 2.363 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -0.512 0.701 1.045 0.00 0.00 -0.492 OA BRANCH 3 7 ATOM 4 C LIG 1 -4.473 1.087 -0.241 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -4.133 1.526 1.044 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.820 1.415 1.517 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.826 0.868 0.708 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -2.157 0.440 -0.579 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.467 0.549 -1.053 0.00 0.00 +0.007 A BRANCH 4 10 ATOM 10 C LIG 1 -5.897 1.195 -0.747 0.00 0.00 +0.053 C BRANCH 10 11 ATOM 11 C LIG 1 -6.840 0.013 -0.370 0.00 0.00 +0.068 C ATOM 12 C LIG 1 -6.257 -1.316 -0.886 0.00 0.00 +0.023 C BRANCH 11 14 ATOM 13 C LIG 1 -8.349 0.209 -2.502 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -8.257 0.238 -0.980 0.00 0.00 +0.015 C ENDBRANCH 11 14 BRANCH 11 15 ATOM 15 C LIG 1 -7.064 0.049 1.152 0.00 0.00 +0.311 C ATOM 16 O LIG 1 -7.345 1.077 1.759 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.999 -1.127 1.808 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -6.794 -1.918 1.281 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 4 10 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 1.668 -0.685 2.421 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 3.066 -0.917 2.597 0.00 0.00 -0.490 OA BRANCH 20 21 ATOM 21 C LIG 1 3.883 -0.950 1.497 0.00 0.00 +0.139 A ATOM 22 C LIG 1 5.201 -1.394 1.705 0.00 0.00 +0.086 A ATOM 23 CL LIG 1 5.745 -1.895 3.270 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 6.116 -1.454 0.650 0.00 0.00 +0.070 A ATOM 25 C LIG 1 5.723 -1.047 -0.624 0.00 0.00 +0.130 A ATOM 26 C LIG 1 4.416 -0.619 -0.849 0.00 0.00 +0.050 A ATOM 27 C LIG 1 3.502 -0.561 0.209 0.00 0.00 +0.051 A BRANCH 25 28 ATOM 28 O LIG 1 6.556 -1.109 -1.717 0.00 0.00 -0.456 OA BRANCH 28 29 ATOM 29 C LIG 1 7.829 -0.607 -1.570 0.00 0.00 +0.129 A ATOM 30 C LIG 1 8.082 0.656 -1.023 0.00 0.00 +0.049 A ATOM 31 C LIG 1 9.396 1.120 -0.937 0.00 0.00 +0.042 A ATOM 32 C LIG 1 10.436 0.327 -1.411 0.00 0.00 +0.124 A ATOM 33 F LIG 1 11.696 0.776 -1.329 0.00 0.00 -0.205 F ATOM 34 C LIG 1 10.190 -0.919 -1.977 0.00 0.00 +0.042 A ATOM 35 C LIG 1 8.878 -1.387 -2.064 0.00 0.00 +0.049 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13