REMARK Name = BDB047680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.974 -0.658 -1.058 0.00 0.00 +0.044 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.484 -1.050 -0.737 0.00 0.00 -0.008 C ATOM 3 C LIG 1 1.422 -0.239 -1.637 0.00 0.00 +0.008 C BRANCH 2 4 ATOM 4 C LIG 1 0.798 -0.874 0.767 0.00 0.00 +0.044 C BRANCH 4 5 ATOM 5 C LIG 1 2.241 -1.201 1.167 0.00 0.00 +0.229 C BRANCH 5 6 ATOM 6 O LIG 1 3.073 -0.083 0.864 0.00 0.00 -0.491 OA BRANCH 6 7 ATOM 7 C LIG 1 4.426 -0.293 0.918 0.00 0.00 +0.130 A ATOM 8 C LIG 1 5.248 0.596 0.186 0.00 0.00 +0.041 A ATOM 9 C LIG 1 4.975 1.717 -0.651 0.00 0.00 +0.031 A ATOM 10 C LIG 1 6.174 2.210 -1.108 0.00 0.00 +0.087 A ATOM 11 N LIG 1 7.172 1.433 -0.580 0.00 0.00 -0.336 N ATOM 12 C LIG 1 6.637 0.435 0.211 0.00 0.00 +0.053 A ATOM 13 C LIG 1 7.253 -0.582 0.954 0.00 0.00 +0.026 A ATOM 14 C LIG 1 6.431 -1.443 1.683 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.043 -1.302 1.670 0.00 0.00 +0.046 A BRANCH 11 16 ATOM 16 C LIG 1 8.593 1.665 -0.796 0.00 0.00 +0.242 C BRANCH 16 17 ATOM 17 C LIG 1 9.322 2.256 0.387 0.00 0.00 +0.325 C ATOM 18 O LIG 1 10.545 2.233 0.467 0.00 0.00 -0.249 OA BRANCH 17 19 ATOM 19 O LIG 1 8.578 2.864 1.337 0.00 0.00 -0.479 OA ATOM 20 H LIG 1 7.606 2.820 1.221 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -2.024 -1.535 -0.375 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 -3.329 -1.198 -0.847 0.00 0.00 -0.492 OA BRANCH 22 31 ATOM 23 C LIG 1 -5.448 -0.236 -0.531 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -6.233 0.680 0.180 0.00 0.00 +0.174 A ATOM 25 C LIG 1 -5.772 1.517 1.179 0.00 0.00 +0.054 A ATOM 26 C LIG 1 -6.923 2.246 1.585 0.00 0.00 +0.193 A ATOM 27 N LIG 1 -8.006 1.867 0.884 0.00 0.00 -0.073 NA ATOM 28 C LIG 1 -4.415 1.463 1.527 0.00 0.00 +0.017 A ATOM 29 C LIG 1 -3.586 0.553 0.852 0.00 0.00 +0.047 A ATOM 30 O LIG 1 -7.567 0.892 0.007 0.00 0.00 -0.354 OA ATOM 31 C LIG 1 -4.087 -0.291 -0.150 0.00 0.00 +0.127 A BRANCH 26 32 ATOM 32 C LIG 1 -7.001 3.285 2.646 0.00 0.00 +0.438 C ATOM 33 F LIG 1 -5.864 4.033 2.709 0.00 0.00 -0.164 F ATOM 34 F LIG 1 -8.024 4.162 2.475 0.00 0.00 -0.164 F ATOM 35 F LIG 1 -7.159 2.735 3.881 0.00 0.00 -0.164 F ENDBRANCH 26 32 BRANCH 23 36 ATOM 36 C LIG 1 -6.023 -1.128 -1.602 0.00 0.00 +0.042 C BRANCH 36 38 ATOM 37 C LIG 1 -7.019 -3.382 -2.123 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -6.429 -2.491 -1.041 0.00 0.00 +0.001 C ENDBRANCH 36 38 ENDBRANCH 23 36 ENDBRANCH 22 31 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 14