REMARK Name = BDB002323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.008 1.047 -0.134 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.352 1.022 -1.348 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.178 -0.140 -2.082 0.00 0.00 +0.185 C ATOM 4 C LIG 1 0.081 0.305 -3.546 0.00 0.00 +0.035 C ATOM 5 C LIG 1 0.352 1.804 -3.466 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.361 2.210 -2.187 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -1.530 2.094 0.267 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.642 -0.510 -1.784 0.00 0.00 +0.328 C ATOM 9 O LIG 1 2.190 -1.498 -2.262 0.00 0.00 -0.249 OA BRANCH 8 10 ATOM 10 O LIG 1 2.266 0.427 -1.020 0.00 0.00 -0.459 OA BRANCH 10 11 ATOM 11 C LIG 1 3.690 0.295 -0.909 0.00 0.00 +0.267 C BRANCH 11 12 ATOM 12 C LIG 1 4.067 -0.317 0.414 0.00 0.00 -0.010 A ATOM 13 C LIG 1 4.145 -1.709 0.554 0.00 0.00 +0.007 A ATOM 14 C LIG 1 4.482 -2.279 1.783 0.00 0.00 +0.000 A ATOM 15 C LIG 1 4.739 -1.464 2.883 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.658 -0.078 2.757 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.321 0.494 1.529 0.00 0.00 +0.007 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 18 ATOM 18 C LIG 1 -1.194 -0.272 0.659 0.00 0.00 +0.162 C BRANCH 18 19 ATOM 19 N LIG 1 -2.627 -0.558 0.635 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -3.256 0.131 1.047 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -3.220 -1.308 -0.355 0.00 0.00 +0.230 C ATOM 22 O LIG 1 -2.591 -1.967 -1.179 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -4.759 -1.209 -0.375 0.00 0.00 +0.135 C ATOM 24 C LIG 1 -5.190 -0.299 -1.516 0.00 0.00 +0.033 C BRANCH 23 25 ATOM 25 N LIG 1 -5.265 -0.664 0.907 0.00 0.00 -0.320 NA ATOM 26 H LIG 1 -5.037 -1.331 1.647 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -6.284 -0.629 0.868 0.00 0.00 +0.119 HD ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 29 ATOM 28 C LIG 1 0.840 -0.093 2.155 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -0.682 -0.210 2.118 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -1.306 0.881 2.993 0.00 0.00 +0.009 C ENDBRANCH 18 29 ENDBRANCH 1 18 TORSDOF 9