REMARK Name = BDB047677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.108 0.677 1.011 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.344 0.781 1.733 0.00 0.00 -0.491 OA BRANCH 2 11 ATOM 3 C LIG 1 -4.404 -0.302 1.239 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -5.538 -0.297 0.415 0.00 0.00 +0.174 A ATOM 5 C LIG 1 -5.778 0.601 -0.610 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -7.037 0.202 -1.137 0.00 0.00 +0.193 A ATOM 7 N LIG 1 -7.517 -0.870 -0.482 0.00 0.00 -0.073 NA ATOM 8 C LIG 1 -4.829 1.604 -0.867 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -3.675 1.643 -0.075 0.00 0.00 +0.047 A ATOM 10 O LIG 1 -6.580 -1.171 0.489 0.00 0.00 -0.354 OA ATOM 11 C LIG 1 -3.458 0.696 0.936 0.00 0.00 +0.127 A BRANCH 6 12 ATOM 12 C LIG 1 -7.777 0.820 -2.270 0.00 0.00 +0.438 C ATOM 13 F LIG 1 -7.545 2.160 -2.359 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -9.125 0.674 -2.181 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -7.402 0.292 -3.467 0.00 0.00 -0.164 F ENDBRANCH 6 12 BRANCH 3 16 ATOM 16 C LIG 1 -4.202 -1.303 2.346 0.00 0.00 +0.042 C BRANCH 16 18 ATOM 17 C LIG 1 -3.885 -3.392 0.913 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -3.286 -2.470 1.966 0.00 0.00 +0.001 C ENDBRANCH 16 18 ENDBRANCH 3 16 ENDBRANCH 2 11 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -0.246 1.890 1.350 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 1.076 1.886 0.593 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 1.807 0.715 0.950 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 3.023 0.526 0.350 0.00 0.00 +0.121 A ATOM 23 C LIG 1 3.630 1.399 -0.559 0.00 0.00 +0.055 A ATOM 24 C LIG 1 4.894 1.075 -1.098 0.00 0.00 +0.003 A ATOM 25 C LIG 1 5.763 1.727 -2.015 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.880 0.940 -2.170 0.00 0.00 +0.087 A ATOM 27 N LIG 1 6.723 -0.171 -1.381 0.00 0.00 -0.336 N ATOM 28 C LIG 1 5.515 -0.116 -0.714 0.00 0.00 +0.050 A ATOM 29 C LIG 1 4.922 -0.999 0.198 0.00 0.00 +0.030 A ATOM 30 C LIG 1 3.670 -0.653 0.718 0.00 0.00 +0.048 A BRANCH 27 31 ATOM 31 C LIG 1 7.711 -1.232 -1.249 0.00 0.00 +0.242 C BRANCH 31 32 ATOM 32 C LIG 1 8.508 -1.202 0.034 0.00 0.00 +0.325 C ATOM 33 O LIG 1 9.211 -2.147 0.374 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 8.458 -0.076 0.777 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 7.858 0.629 0.461 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12