REMARK Name = BDB047671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.293 0.458 -1.293 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.493 0.766 -0.409 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -3.678 0.785 -1.214 0.00 0.00 -0.491 OA BRANCH 3 12 ATOM 4 C LIG 1 -5.946 0.315 -0.689 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -6.874 -0.686 -0.370 0.00 0.00 +0.174 A ATOM 6 C LIG 1 -6.586 -2.033 -0.243 0.00 0.00 +0.054 A ATOM 7 C LIG 1 -7.836 -2.628 0.083 0.00 0.00 +0.193 A ATOM 8 N LIG 1 -8.807 -1.702 0.155 0.00 0.00 -0.073 NA ATOM 9 C LIG 1 -5.267 -2.465 -0.451 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -4.298 -1.505 -0.770 0.00 0.00 +0.047 A ATOM 11 O LIG 1 -8.201 -0.494 -0.136 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 -4.625 -0.145 -0.863 0.00 0.00 +0.127 A BRANCH 7 13 ATOM 13 C LIG 1 -8.103 -4.068 0.342 0.00 0.00 +0.438 C ATOM 14 F LIG 1 -7.795 -4.416 1.621 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -9.399 -4.427 0.140 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -7.355 -4.876 -0.460 0.00 0.00 -0.164 F ENDBRANCH 7 13 BRANCH 4 17 ATOM 17 C LIG 1 -6.334 1.764 -0.821 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 -5.276 2.651 1.325 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -6.555 2.465 0.523 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 4 17 ENDBRANCH 3 12 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 0.006 0.468 -0.497 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 1.069 0.149 -1.393 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 2.335 0.117 -0.873 0.00 0.00 +0.121 A ATOM 23 C LIG 1 2.675 0.343 0.465 0.00 0.00 +0.055 A ATOM 24 C LIG 1 4.029 0.277 0.863 0.00 0.00 +0.003 A ATOM 25 C LIG 1 4.687 0.443 2.108 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.034 0.254 1.901 0.00 0.00 +0.088 A ATOM 27 N LIG 1 6.236 -0.003 0.569 0.00 0.00 -0.333 N ATOM 28 C LIG 1 5.010 -0.011 -0.088 0.00 0.00 +0.050 A ATOM 29 C LIG 1 4.682 -0.241 -1.434 0.00 0.00 +0.030 A ATOM 30 C LIG 1 3.334 -0.171 -1.802 0.00 0.00 +0.048 A BRANCH 27 31 ATOM 31 C LIG 1 7.514 -0.291 -0.092 0.00 0.00 +0.195 C BRANCH 31 32 ATOM 32 C LIG 1 7.938 0.856 -0.991 0.00 0.00 +0.328 C ATOM 33 O LIG 1 7.753 2.050 -0.823 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 8.637 0.434 -2.069 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 8.853 1.264 -2.546 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 8.673 -0.751 0.815 0.00 0.00 +0.033 C ATOM 37 C LIG 1 9.476 0.365 1.476 0.00 0.00 +0.006 C ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13