REMARK Name = BDB047704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.827 -1.766 0.356 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.978 -1.095 -0.317 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -2.624 -0.758 -0.118 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -2.191 0.542 -0.397 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -3.087 1.502 -0.876 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -4.425 1.173 -1.063 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -4.869 -0.124 -0.807 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 -4.495 -2.492 -0.050 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 -4.792 -4.820 -0.967 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -4.262 -3.421 -1.242 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -5.249 2.152 -1.569 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.455 2.352 -0.934 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -7.573 2.539 -1.751 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -8.820 2.781 -1.176 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -8.934 2.848 0.209 0.00 0.00 +0.124 A ATOM 16 F LIG 1 -10.132 3.082 0.761 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -7.823 2.684 1.030 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -6.573 2.443 0.457 0.00 0.00 +0.049 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.415 -1.564 0.427 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 C LIG 1 -0.030 -0.996 1.792 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 1.476 -0.807 1.924 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 1.900 0.152 0.956 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 3.232 0.456 0.921 0.00 0.00 +0.121 A ATOM 24 C LIG 1 4.219 -0.078 1.750 0.00 0.00 +0.049 A ATOM 25 C LIG 1 5.553 0.322 1.607 0.00 0.00 +0.049 A ATOM 26 C LIG 1 5.903 1.242 0.623 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.917 1.808 -0.182 0.00 0.00 +0.049 A ATOM 28 C LIG 1 3.588 1.405 -0.041 0.00 0.00 +0.049 A BRANCH 26 29 ATOM 29 O LIG 1 7.183 1.691 0.469 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 8.118 0.778 -0.141 0.00 0.00 +0.200 C ATOM 31 C LIG 1 7.542 0.051 -1.370 0.00 0.00 +0.067 C ATOM 32 C LIG 1 9.269 1.683 -0.617 0.00 0.00 +0.067 C BRANCH 30 33 ATOM 33 C LIG 1 8.747 -0.210 0.860 0.00 0.00 +0.348 C ATOM 34 O LIG 1 8.730 -0.141 2.080 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 9.427 -1.220 0.273 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 9.788 -1.728 1.031 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14