REMARK Name = BDB041577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.663 2.519 0.147 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.369 2.238 -0.084 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.929 0.971 0.090 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.784 -0.051 0.491 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.141 0.208 0.731 0.00 0.00 -0.031 A ATOM 6 C LIG 1 -4.566 1.531 0.536 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.561 0.746 -0.158 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.146 -0.442 -0.040 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.208 -1.559 0.290 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.536 -0.137 -0.408 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.625 -0.988 -0.446 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.863 -0.452 -0.825 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.954 0.922 -1.163 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.836 1.776 -1.119 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.623 1.214 -0.733 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.278 1.853 -0.586 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.941 3.236 -1.466 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.104 3.584 -2.483 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.607 4.041 -0.420 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.185 3.624 -1.857 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.093 -1.337 -0.892 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.216 -0.818 -0.100 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 7.478 -1.466 -0.499 0.00 0.00 +0.088 C ATOM 24 C LIG 1 8.557 -1.485 0.605 0.00 0.00 +0.000 C ATOM 25 C LIG 1 9.952 -1.637 0.005 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.456 -0.234 1.476 0.00 0.00 +0.006 C ATOM 27 C LIG 1 7.060 -0.113 2.095 0.00 0.00 +0.016 C ATOM 28 C LIG 1 5.989 -0.912 1.343 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 N LIG 1 -4.161 3.820 -0.051 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -4.687 4.095 0.774 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -3.814 6.159 -0.612 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.146 4.809 -0.403 0.00 0.00 +0.099 C ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 5 33 ATOM 33 C LIG 1 -5.150 -0.896 1.161 0.00 0.00 +0.039 C BRANCH 33 34 ATOM 34 C LIG 1 -5.962 -0.426 2.409 0.00 0.00 +0.123 C ATOM 35 CL LIG 1 -4.929 0.013 3.808 0.00 0.00 -0.124 Cl ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -6.103 -1.104 -0.061 0.00 0.00 +0.091 C BRANCH 36 37 ATOM 37 C LIG 1 -7.130 -2.172 0.121 0.00 0.00 +0.134 A ATOM 38 N LIG 1 -7.251 -3.303 -0.646 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -6.461 -3.695 -1.781 0.00 0.00 +0.151 C ATOM 40 C LIG 1 -8.304 -3.996 -0.133 0.00 0.00 +0.224 A ATOM 41 N LIG 1 -8.818 -3.332 0.875 0.00 0.00 -0.138 NA ATOM 42 N LIG 1 -8.090 -2.178 1.024 0.00 0.00 -0.135 NA ENDBRANCH 36 37 ENDBRANCH 33 36 BRANCH 33 43 ATOM 43 C LIG 1 -4.469 -2.248 1.543 0.00 0.00 +0.169 C BRANCH 43 44 ATOM 44 O LIG 1 -3.969 -2.933 0.393 0.00 0.00 -0.394 OA ATOM 45 H LIG 1 -3.285 -3.551 0.712 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 5 33 TORSDOF 12