REMARK Name = BDB024994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.873 0.356 0.898 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.879 -0.468 0.339 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.236 -1.852 -0.039 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.099 -2.801 1.159 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.463 -2.329 -1.264 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.975 -2.272 -1.008 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.569 -0.933 -0.461 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.216 -0.531 -0.573 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.169 -1.208 -1.144 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.886 -0.423 -1.034 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.565 0.733 -0.347 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.790 0.690 -0.073 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.674 1.566 0.552 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.012 1.160 0.672 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.492 -0.068 0.187 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.764 1.537 1.208 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.487 1.789 0.067 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.596 1.909 1.599 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.690 2.907 2.020 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.800 4.115 1.078 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.530 4.343 0.267 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.197 3.140 -0.616 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.038 2.212 2.107 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.328 1.191 1.502 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.918 2.852 2.907 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.571 3.660 3.330 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.108 0.479 1.637 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.058 -0.308 1.075 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.235 -0.807 -1.569 0.00 0.00 +0.110 C BRANCH 29 30 ATOM 30 C LIG 1 -2.808 -1.995 -0.774 0.00 0.00 +0.152 C BRANCH 30 31 ATOM 31 C LIG 1 -4.243 -2.268 -1.177 0.00 0.00 -0.019 A ATOM 32 C LIG 1 -4.552 -3.073 -2.284 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -5.879 -3.285 -2.664 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.913 -2.690 -1.946 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.622 -1.884 -0.847 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.296 -1.673 -0.466 0.00 0.00 +0.006 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 O LIG 1 -2.025 -3.175 -0.998 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -1.088 -2.890 -0.962 0.00 0.00 +0.210 HD ENDBRANCH 30 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8