REMARK Name = BDB028727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.389 0.105 -0.793 0.00 0.00 -0.304 N ATOM 2 C LIG 1 -0.582 0.731 0.130 0.00 0.00 +0.119 C ATOM 3 C LIG 1 -1.929 -0.083 0.141 0.00 0.00 +0.112 C ATOM 4 N LIG 1 -1.723 -1.552 0.059 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -1.047 -1.896 -1.216 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -0.163 -0.777 -1.822 0.00 0.00 +0.122 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.845 2.197 -0.239 0.00 0.00 -0.026 A ATOM 8 C LIG 1 -0.251 2.817 -1.352 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.511 4.157 -1.656 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -1.363 4.898 -0.843 0.00 0.00 +0.041 A ATOM 11 CL LIG 1 -1.686 6.546 -1.217 0.00 0.00 -0.084 Cl ATOM 12 C LIG 1 -1.950 4.314 0.276 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -1.688 2.974 0.578 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 C LIG 1 1.817 -1.069 0.866 0.00 0.00 +0.066 A ATOM 15 C LIG 1 1.624 -0.314 -0.317 0.00 0.00 +0.143 A ATOM 16 N LIG 1 2.669 0.018 -1.115 0.00 0.00 -0.238 NA ATOM 17 C LIG 1 3.921 -0.281 -0.705 0.00 0.00 +0.125 A ATOM 18 C LIG 1 4.211 -0.931 0.479 0.00 0.00 +0.075 A ATOM 19 C LIG 1 3.133 -1.310 1.279 0.00 0.00 +0.040 A BRANCH 18 20 ATOM 20 C LIG 1 5.630 -1.172 0.879 0.00 0.00 +0.419 C ATOM 21 F LIG 1 6.441 -1.452 -0.180 0.00 0.00 -0.166 F ATOM 22 F LIG 1 6.188 -0.099 1.501 0.00 0.00 -0.166 F ATOM 23 F LIG 1 5.775 -2.220 1.738 0.00 0.00 -0.166 F ENDBRANCH 18 20 BRANCH 14 24 ATOM 24 N LIG 1 0.777 -1.433 1.742 0.00 0.00 -0.355 N ATOM 25 H LIG 1 -0.120 -1.556 1.262 0.00 0.00 +0.142 HD ATOM 26 H LIG 1 0.977 -2.219 2.349 0.00 0.00 +0.142 HD ENDBRANCH 14 24 ENDBRANCH 1 15 BRANCH 4 27 ATOM 27 C LIG 1 -2.976 -2.313 0.219 0.00 0.00 +0.205 C BRANCH 27 28 ATOM 28 C LIG 1 -3.510 -2.279 1.657 0.00 0.00 +0.319 C ATOM 29 O LIG 1 -2.937 -1.811 2.629 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 O LIG 1 -4.734 -2.858 1.765 0.00 0.00 -0.480 OA ATOM 31 H LIG 1 -5.091 -3.212 0.929 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 7