REMARK Name = BDB047423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.010 1.553 -2.462 0.00 0.00 -0.264 N ATOM 2 C LIG 1 3.748 1.934 -1.234 0.00 0.00 +0.121 C ATOM 3 C LIG 1 4.444 3.308 -1.429 0.00 0.00 +0.106 C ATOM 4 N LIG 1 4.982 3.594 -2.756 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 5.891 4.049 -2.702 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 5.033 2.424 -3.633 0.00 0.00 +0.178 C ATOM 7 C LIG 1 3.694 1.669 -3.691 0.00 0.00 +0.234 C ATOM 8 O LIG 1 3.344 1.163 -4.759 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -0.997 0.033 -2.196 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -0.174 0.047 -1.078 0.00 0.00 +0.047 A ATOM 11 C LIG 1 1.139 0.540 -1.168 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.671 1.025 -2.373 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.817 1.006 -3.485 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.493 0.516 -3.399 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 -2.286 -0.418 -2.247 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.845 -0.926 -1.034 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -4.279 -1.354 -1.328 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -4.951 -1.988 -0.115 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -4.893 -1.147 1.038 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -5.901 -0.128 1.056 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 -8.427 -0.385 0.823 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -7.236 -0.667 1.518 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -7.290 -1.443 2.690 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -8.504 -1.941 3.161 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -9.677 -1.664 2.468 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.640 -0.889 1.305 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -9.479 0.658 -1.049 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -8.299 0.381 -0.306 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 4.766 0.849 -0.803 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 O LIG 1 4.082 -0.245 -0.178 0.00 0.00 -0.373 OA BRANCH 30 31 ATOM 31 C LIG 1 4.953 -1.328 0.153 0.00 0.00 +0.198 C BRANCH 31 32 ATOM 32 C LIG 1 5.651 -1.071 1.460 0.00 0.00 +0.014 A ATOM 33 C LIG 1 7.047 -1.031 1.528 0.00 0.00 +0.140 A ATOM 34 F LIG 1 7.761 -1.212 0.408 0.00 0.00 -0.205 F ATOM 35 C LIG 1 7.715 -0.798 2.730 0.00 0.00 +0.090 A ATOM 36 C LIG 1 6.960 -0.602 3.896 0.00 0.00 +0.015 A ATOM 37 C LIG 1 5.566 -0.638 3.847 0.00 0.00 +0.001 A ATOM 38 C LIG 1 4.915 -0.872 2.636 0.00 0.00 +0.009 A BRANCH 35 39 ATOM 39 C LIG 1 9.214 -0.767 2.738 0.00 0.00 +0.420 C ATOM 40 F LIG 1 9.771 -1.950 2.360 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.738 -0.493 3.968 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.728 0.181 1.905 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 14