REMARK Name = BDB042031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.617 0.290 -0.627 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.174 -0.986 -0.309 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.828 -2.002 -0.181 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.721 -0.897 -0.126 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.349 0.438 -0.250 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.022 0.810 -0.115 0.00 0.00 +0.009 A ATOM 7 C LIG 1 1.061 -0.187 0.147 0.00 0.00 -0.044 A ATOM 8 C LIG 1 1.472 -1.537 0.268 0.00 0.00 +0.004 A ATOM 9 C LIG 1 2.813 -1.903 0.134 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.554 1.279 -0.503 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 11.082 0.456 0.055 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 9.874 0.444 -0.166 0.00 0.00 +0.219 C ATOM 13 N LIG 1 8.969 0.637 0.848 0.00 0.00 -0.255 N ATOM 14 H LIG 1 9.358 0.756 1.772 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 7.608 0.813 0.743 0.00 0.00 +0.240 C ATOM 16 O LIG 1 6.950 1.158 1.724 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 7.020 0.687 -0.671 0.00 0.00 +0.163 C ATOM 18 C LIG 1 7.890 -0.224 -1.537 0.00 0.00 +0.041 C ATOM 19 C LIG 1 9.312 0.314 -1.562 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -0.400 0.208 0.299 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -0.944 -0.109 1.699 0.00 0.00 +0.023 C ATOM 22 C LIG 1 -2.425 0.262 1.810 0.00 0.00 +0.086 C ATOM 23 N LIG 1 -3.208 -0.418 0.772 0.00 0.00 -0.292 NA ATOM 24 C LIG 1 -2.755 -0.040 -0.572 0.00 0.00 +0.086 C ATOM 25 C LIG 1 -1.290 -0.438 -0.772 0.00 0.00 +0.023 C BRANCH 23 26 ATOM 26 C LIG 1 -4.677 -0.303 0.991 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 C LIG 1 -5.490 -1.458 0.364 0.00 0.00 -0.026 A ATOM 28 C LIG 1 -4.876 -2.646 -0.073 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -5.629 -3.703 -0.594 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.015 -3.604 -0.666 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.650 -2.455 -0.206 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.897 -1.399 0.315 0.00 0.00 +0.005 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.238 1.101 0.718 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -5.598 1.521 -0.575 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.101 2.805 -0.797 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.251 3.689 0.268 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.900 3.292 1.556 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.398 2.009 1.780 0.00 0.00 +0.005 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 7 20 TORSDOF 5