REMARK Name = BDB064868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.457 0.048 -0.818 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.435 0.272 -2.209 0.00 0.00 +0.000 A ATOM 3 F LIG 1 -0.555 -0.380 -3.010 0.00 0.00 +0.000 F ATOM 4 C LIG 1 -2.360 1.140 -2.794 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.321 1.782 -2.010 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.381 1.545 -0.629 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.438 0.685 -0.039 0.00 0.00 +0.000 A ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.871 -0.946 -0.631 0.00 0.00 +0.000 N ATOM 9 H LIG 1 1.217 -0.243 -1.323 0.00 0.00 +0.000 HD ATOM 10 C LIG 1 -0.485 -0.859 -0.167 0.00 0.00 +0.000 C ATOM 11 O LIG 1 -0.849 -1.543 0.829 0.00 0.00 +0.000 OA BRANCH 8 12 ATOM 12 C LIG 1 1.795 -1.942 -0.091 0.00 0.00 +0.000 C BRANCH 12 15 ATOM 13 N LIG 1 4.036 -0.769 -0.335 0.00 0.00 +0.000 N ATOM 14 H LIG 1 3.657 -0.048 0.319 0.00 0.00 +0.000 HD ATOM 15 C LIG 1 3.141 -1.817 -0.738 0.00 0.00 +0.000 C ATOM 16 O LIG 1 3.460 -2.610 -1.666 0.00 0.00 +0.000 OA BRANCH 13 17 ATOM 17 C LIG 1 5.357 -0.575 -0.947 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 5.989 0.784 -0.542 0.00 0.00 +0.000 C BRANCH 18 20 ATOM 19 C LIG 1 7.348 2.240 1.010 0.00 0.00 +0.000 C ATOM 20 C LIG 1 6.655 0.879 0.859 0.00 0.00 +0.000 C ATOM 21 C LIG 1 5.659 0.681 2.010 0.00 0.00 +0.000 C ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 B LIG 1 6.321 -1.834 -0.671 0.00 0.00 +0.000 B BRANCH 22 23 ATOM 23 O LIG 1 6.477 -2.368 0.680 0.00 0.00 +0.000 OA ATOM 24 H LIG 1 5.759 -3.043 0.769 0.00 0.00 +0.000 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 O LIG 1 7.017 -2.474 -1.785 0.00 0.00 +0.000 OA ATOM 26 H LIG 1 6.390 -3.170 -2.105 0.00 0.00 +0.000 HD ENDBRANCH 22 25 ENDBRANCH 17 22 ENDBRANCH 13 17 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 C LIG 1 -4.414 2.241 0.222 0.00 0.00 +0.000 C BRANCH 27 28 ATOM 28 C LIG 1 -5.243 1.254 1.008 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.215 0.412 0.419 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.908 -0.505 1.248 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.875 -1.361 0.686 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.156 -1.307 -0.679 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.483 -0.401 -1.497 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.614 -0.537 2.621 0.00 0.00 +0.000 A ATOM 35 O LIG 1 -7.210 -1.338 3.393 0.00 0.00 +0.000 OA ATOM 36 N LIG 1 -5.677 0.306 3.126 0.00 0.00 +0.000 N ATOM 37 H LIG 1 -5.458 0.285 4.147 0.00 0.00 +0.000 HD ATOM 38 C LIG 1 -6.522 0.456 -0.957 0.00 0.00 +0.000 A ATOM 39 N LIG 1 -5.019 1.163 2.346 0.00 0.00 +0.000 NA ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 11