REMARK Name = BDB043991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.722 0.090 0.749 0.00 0.00 +0.099 C ATOM 2 C LIG 1 0.257 1.502 0.519 0.00 0.00 +0.262 C ATOM 3 O LIG 1 0.504 2.456 1.237 0.00 0.00 -0.269 OA ATOM 4 N LIG 1 -0.485 1.512 -0.645 0.00 0.00 -0.281 N ATOM 5 C LIG 1 -0.549 0.209 -1.263 0.00 0.00 +0.143 C ATOM 6 C LIG 1 0.229 -0.607 -0.283 0.00 0.00 +0.050 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.962 -0.305 -1.466 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -2.283 -0.991 -2.650 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -3.568 -1.497 -2.856 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -4.544 -1.327 -1.878 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 -6.284 -2.009 -2.158 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 -4.244 -0.663 -0.691 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.957 -0.163 -0.483 0.00 0.00 +0.007 A ENDBRANCH 5 7 BRANCH 1 14 ATOM 14 N LIG 1 1.578 -0.231 1.789 0.00 0.00 -0.333 N ATOM 15 H LIG 1 1.172 -0.982 2.346 0.00 0.00 +0.147 HD BRANCH 14 17 ATOM 16 C LIG 1 3.724 -0.677 2.872 0.00 0.00 +0.033 C ATOM 17 C LIG 1 2.989 -0.580 1.534 0.00 0.00 +0.098 C BRANCH 17 18 ATOM 18 C LIG 1 3.665 0.406 0.597 0.00 0.00 -0.028 A ATOM 19 C LIG 1 3.767 1.769 0.915 0.00 0.00 +0.005 A ATOM 20 C LIG 1 4.382 2.663 0.037 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.903 2.207 -1.171 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.805 0.858 -1.506 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.189 -0.037 -0.629 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 14 BRANCH 6 24 ATOM 24 C LIG 1 0.505 -2.018 -0.597 0.00 0.00 +0.193 C ATOM 25 O LIG 1 0.841 -2.341 -1.732 0.00 0.00 -0.287 OA BRANCH 24 26 ATOM 26 C LIG 1 0.373 -3.041 0.470 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -0.572 -2.922 1.497 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -0.653 -3.906 2.484 0.00 0.00 +0.001 A ATOM 29 C LIG 1 0.196 -5.012 2.442 0.00 0.00 +0.000 A ATOM 30 C LIG 1 1.122 -5.144 1.407 0.00 0.00 +0.001 A ATOM 31 C LIG 1 1.207 -4.164 0.418 0.00 0.00 +0.012 A ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 4 32 ATOM 32 C LIG 1 -0.892 2.730 -1.321 0.00 0.00 +0.145 C BRANCH 32 33 ATOM 33 C LIG 1 -2.280 3.171 -0.957 0.00 0.00 -0.012 A ATOM 34 C LIG 1 -3.335 3.057 -1.857 0.00 0.00 +0.115 A ATOM 35 N LIG 1 -4.606 3.436 -1.593 0.00 0.00 -0.263 NA ATOM 36 C LIG 1 -4.843 3.950 -0.368 0.00 0.00 +0.111 A ATOM 37 C LIG 1 -3.869 4.103 0.604 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.570 3.708 0.302 0.00 0.00 +0.008 A ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 8