REMARK Name = BDB051577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.894 -0.828 0.780 0.00 0.00 -0.295 N ATOM 2 H LIG 1 1.113 -0.566 1.360 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 1.833 -2.130 0.347 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.552 -2.586 0.071 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.634 -1.724 0.009 0.00 0.00 +0.115 C ATOM 6 C LIG 1 -1.762 -2.306 -0.858 0.00 0.00 +0.040 C ATOM 7 C LIG 1 -2.132 -3.731 -0.398 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -0.949 -4.527 0.154 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.389 -3.982 -0.319 0.00 0.00 +0.109 C ATOM 10 O LIG 1 2.837 -2.827 0.211 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.171 -0.225 1.176 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 3.471 -0.448 2.687 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 3.795 -2.104 4.421 0.00 0.00 +0.101 C ATOM 14 N LIG 1 3.159 -1.806 3.149 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 3.460 -2.478 2.435 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 3.145 1.272 0.808 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 4.429 2.068 1.117 0.00 0.00 -0.009 C ATOM 18 C LIG 1 4.215 3.549 0.753 0.00 0.00 +0.003 C ATOM 19 C LIG 1 5.466 4.387 1.005 0.00 0.00 +0.000 C ATOM 20 C LIG 1 6.675 3.820 0.271 0.00 0.00 +0.000 C ATOM 21 C LIG 1 6.905 2.356 0.626 0.00 0.00 +0.000 C ATOM 22 C LIG 1 5.658 1.509 0.382 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -2.993 -1.364 -0.870 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 -4.057 -1.836 -1.848 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -3.868 -1.716 -3.235 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -4.846 -2.151 -4.139 0.00 0.00 -0.050 A ATOM 27 C LIG 1 -4.612 -2.043 -5.617 0.00 0.00 +0.044 C ATOM 28 C LIG 1 -6.016 -2.737 -3.645 0.00 0.00 +0.003 A ATOM 29 C LIG 1 -6.217 -2.862 -2.271 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -5.246 -2.412 -1.377 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 -2.549 -0.050 -1.242 0.00 0.00 -0.370 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.437 1.008 -0.871 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 C LIG 1 -3.207 1.448 0.579 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 N LIG 1 -4.102 2.502 0.995 0.00 0.00 -0.279 N ATOM 35 H LIG 1 -4.986 2.290 1.436 0.00 0.00 +0.152 HD ATOM 36 C LIG 1 -3.904 3.806 0.658 0.00 0.00 +0.400 C ATOM 37 O LIG 1 -2.943 4.238 0.042 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.950 4.540 1.106 0.00 0.00 -0.454 OA ATOM 39 C LIG 1 -4.849 5.932 0.803 0.00 0.00 +0.282 C ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 6 23 TORSDOF 12