REMARK Name = BDB061142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.461 -0.062 -0.055 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.359 1.280 0.379 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.533 2.003 0.616 0.00 0.00 +0.025 A ATOM 4 C LIG 1 2.783 1.407 0.425 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.897 0.075 -0.005 0.00 0.00 -0.016 A ATOM 6 C LIG 1 1.715 -0.649 -0.241 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.931 1.845 0.537 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -1.226 2.330 1.908 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -1.450 3.858 1.957 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -2.529 4.329 1.061 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -2.426 5.769 0.842 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.546 3.577 -0.215 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -1.238 2.820 -0.537 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 4.220 -0.545 -0.207 0.00 0.00 -0.018 A ATOM 15 C LIG 1 4.529 -1.216 -1.402 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.784 -1.803 -1.598 0.00 0.00 +0.015 A ATOM 17 C LIG 1 6.758 -1.731 -0.598 0.00 0.00 +0.059 A ATOM 18 C LIG 1 6.467 -1.070 0.599 0.00 0.00 +0.015 A ATOM 19 C LIG 1 5.210 -0.484 0.789 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 8.074 -2.367 -0.848 0.00 0.00 +0.337 C ATOM 21 O LIG 1 8.405 -2.951 -1.863 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 8.922 -2.240 0.189 0.00 0.00 -0.477 OA ATOM 23 H LIG 1 9.730 -2.702 -0.115 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 25 ATOM 24 C LIG 1 -0.982 -2.015 -0.694 0.00 0.00 +0.250 C ATOM 25 N LIG 1 -0.765 -0.730 -0.256 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -1.560 -0.129 -0.047 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 -0.131 -2.841 -1.003 0.00 0.00 -0.270 OA BRANCH 24 32 ATOM 28 C LIG 1 -5.923 -1.466 -1.868 0.00 0.00 +0.048 C ATOM 29 C LIG 1 -4.769 -2.201 -1.246 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -3.451 -1.706 -1.286 0.00 0.00 +0.059 A ATOM 31 CL LIG 1 -3.144 -0.210 -2.112 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -2.405 -2.446 -0.708 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -2.671 -3.691 -0.111 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -3.973 -4.177 -0.022 0.00 0.00 +0.061 A ATOM 35 C LIG 1 -4.998 -3.438 -0.628 0.00 0.00 +0.148 A ATOM 36 F LIG 1 -6.246 -3.937 -0.597 0.00 0.00 -0.203 F BRANCH 34 37 ATOM 37 N LIG 1 -4.210 -5.469 0.467 0.00 0.00 -0.356 N ATOM 38 H LIG 1 -5.183 -5.633 0.718 0.00 0.00 +0.142 HD ATOM 39 H LIG 1 -3.555 -5.792 1.172 0.00 0.00 +0.142 HD ENDBRANCH 34 37 ENDBRANCH 24 32 ENDBRANCH 1 25 TORSDOF 7