REMARK Name = BDB034358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.645 0.393 -1.502 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.928 0.704 -0.951 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.721 1.669 -1.621 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -3.966 2.009 -1.106 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.488 1.422 0.058 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -3.719 0.465 0.721 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -2.340 2.276 -2.756 0.00 0.00 -0.255 NA ATOM 8 C LIG 1 -1.152 1.925 -3.283 0.00 0.00 +0.113 A ATOM 9 C LIG 1 -2.463 0.107 0.221 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -0.295 1.001 -2.712 0.00 0.00 +0.043 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 0.171 -0.585 -0.904 0.00 0.00 -0.343 N ATOM 12 H LIG 1 0.018 -0.663 0.099 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 1.568 -0.796 -1.278 0.00 0.00 +0.103 C BRANCH 13 14 ATOM 14 C LIG 1 2.493 0.309 -0.762 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C LIG 1 2.665 0.253 0.760 0.00 0.00 +0.083 C BRANCH 15 16 ATOM 16 N LIG 1 3.552 1.285 1.310 0.00 0.00 -0.312 NA ATOM 17 H LIG 1 3.215 2.200 1.016 0.00 0.00 +0.122 HD BRANCH 16 18 ATOM 18 C LIG 1 4.957 1.156 0.906 0.00 0.00 +0.120 C BRANCH 18 20 ATOM 19 C LIG 1 6.196 -1.044 0.499 0.00 0.00 +0.125 A ATOM 20 C LIG 1 5.620 -0.114 1.390 0.00 0.00 +0.011 A ATOM 21 C LIG 1 5.681 -0.362 2.774 0.00 0.00 +0.046 A ATOM 22 C LIG 1 6.293 -1.510 3.253 0.00 0.00 +0.124 A ATOM 23 F LIG 1 6.343 -1.737 4.572 0.00 0.00 -0.205 F ATOM 24 C LIG 1 6.857 -2.431 2.382 0.00 0.00 +0.042 A ATOM 25 C LIG 1 6.814 -2.196 1.005 0.00 0.00 +0.049 A BRANCH 19 27 ATOM 26 C LIG 1 6.713 -1.632 -1.760 0.00 0.00 +0.277 C ATOM 27 O LIG 1 6.103 -0.741 -0.834 0.00 0.00 -0.495 OA ENDBRANCH 19 27 ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 28 ATOM 28 C LIG 1 -5.852 1.826 0.577 0.00 0.00 +0.071 C BRANCH 28 29 ATOM 29 C LIG 1 -6.864 0.699 0.579 0.00 0.00 -0.025 A ATOM 30 C LIG 1 -7.488 0.223 1.753 0.00 0.00 +0.047 A ATOM 31 CL LIG 1 -7.134 0.868 3.321 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -8.424 -0.815 1.693 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -8.748 -1.374 0.461 0.00 0.00 +0.125 A ATOM 34 F LIG 1 -9.645 -2.370 0.408 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -8.153 -0.923 -0.715 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -7.214 0.109 -0.657 0.00 0.00 +0.008 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 10