REMARK Name = BDB047699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.391 4.149 1.299 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.301 3.195 0.246 0.00 0.00 -0.492 OA BRANCH 2 6 ATOM 3 C LIG 1 -2.930 -0.026 -0.168 0.00 0.00 -0.046 A ATOM 4 C LIG 1 -1.873 0.201 -1.055 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -1.024 1.294 -0.873 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.210 2.178 0.193 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -2.263 1.956 1.078 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.118 0.862 0.899 0.00 0.00 +0.007 A BRANCH 3 9 ATOM 9 C LIG 1 -3.859 -1.203 -0.363 0.00 0.00 +0.050 C BRANCH 9 10 ATOM 10 C LIG 1 -5.212 -0.805 -0.976 0.00 0.00 +0.105 C BRANCH 10 11 ATOM 11 C LIG 1 -6.252 -1.932 -0.916 0.00 0.00 +0.003 C ATOM 12 C LIG 1 -6.681 -2.519 0.459 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -6.920 -3.857 -0.273 0.00 0.00 +0.001 C ATOM 14 C LIG 1 -5.889 -3.389 -1.323 0.00 0.00 +0.004 C ENDBRANCH 10 11 BRANCH 10 16 ATOM 15 O LIG 1 -4.588 -1.072 -3.324 0.00 0.00 -0.251 OA ATOM 16 C LIG 1 -4.983 -0.370 -2.407 0.00 0.00 +0.308 C BRANCH 16 17 ATOM 17 O LIG 1 -5.277 0.927 -2.613 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -5.049 1.078 -3.554 0.00 0.00 +0.295 HD ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 9 10 ENDBRANCH 3 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 0.298 3.695 2.588 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 1.766 3.320 2.381 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 1.840 1.996 1.858 0.00 0.00 -0.490 OA BRANCH 21 22 ATOM 22 C LIG 1 3.075 1.476 1.579 0.00 0.00 +0.139 A ATOM 23 C LIG 1 3.113 0.154 1.101 0.00 0.00 +0.086 A ATOM 24 CL LIG 1 1.666 -0.774 0.901 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 4.327 -0.460 0.781 0.00 0.00 +0.070 A ATOM 26 C LIG 1 5.516 0.252 0.924 0.00 0.00 +0.130 A ATOM 27 C LIG 1 5.497 1.553 1.423 0.00 0.00 +0.050 A ATOM 28 C LIG 1 4.281 2.166 1.743 0.00 0.00 +0.051 A BRANCH 26 29 ATOM 29 O LIG 1 6.750 -0.297 0.661 0.00 0.00 -0.456 OA BRANCH 29 30 ATOM 30 C LIG 1 6.898 -0.984 -0.523 0.00 0.00 +0.129 A ATOM 31 C LIG 1 7.558 -2.213 -0.462 0.00 0.00 +0.049 A ATOM 32 C LIG 1 7.771 -2.945 -1.631 0.00 0.00 +0.042 A ATOM 33 C LIG 1 7.335 -2.432 -2.849 0.00 0.00 +0.124 A ATOM 34 F LIG 1 7.542 -3.133 -3.970 0.00 0.00 -0.205 F ATOM 35 C LIG 1 6.696 -1.198 -2.921 0.00 0.00 +0.042 A ATOM 36 C LIG 1 6.482 -0.463 -1.754 0.00 0.00 +0.049 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13