REMARK Name = BDB062682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.676 -1.710 0.628 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.201 -0.659 -0.198 0.00 0.00 +0.037 C ATOM 3 C LIG 1 0.396 0.741 0.297 0.00 0.00 +0.061 C ATOM 4 C LIG 1 1.704 0.375 1.021 0.00 0.00 +0.149 C ATOM 5 N LIG 1 1.395 -0.924 1.650 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 2.291 -1.389 1.836 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.024 -0.849 -1.747 0.00 0.00 -0.003 A ATOM 8 C LIG 1 0.205 -2.121 -2.323 0.00 0.00 +0.129 A ATOM 9 F LIG 1 0.157 -3.223 -1.567 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.396 -2.312 -3.691 0.00 0.00 +0.058 A ATOM 11 C LIG 1 0.377 -1.219 -4.541 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 0.608 -1.435 -6.230 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 0.142 0.051 -4.029 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.050 0.229 -2.652 0.00 0.00 +0.008 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -0.499 1.666 1.127 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -1.307 2.610 0.473 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -1.282 2.671 -0.867 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -2.124 3.493 1.182 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 -3.094 4.646 0.350 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 -2.155 3.447 2.572 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -1.370 2.513 3.246 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.548 1.635 2.532 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 2.929 0.276 0.069 0.00 0.00 +0.235 C ATOM 24 N LIG 1 3.226 1.480 -0.553 0.00 0.00 -0.284 N ATOM 25 H LIG 1 2.730 2.301 -0.228 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 3.564 -0.769 -0.052 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.192 1.710 -1.553 0.00 0.00 +0.033 A ATOM 28 C LIG 1 4.377 3.035 -1.969 0.00 0.00 +0.024 A ATOM 29 C LIG 1 5.306 3.347 -2.968 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.060 2.334 -3.568 0.00 0.00 +0.059 A ATOM 31 C LIG 1 5.875 1.010 -3.160 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.945 0.702 -2.159 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 7.032 2.709 -4.623 0.00 0.00 +0.337 C ATOM 34 O LIG 1 7.258 3.841 -5.010 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 7.669 1.649 -5.148 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 8.265 2.038 -5.821 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 37 ATOM 37 C LIG 1 -0.053 -2.912 1.281 0.00 0.00 +0.025 C BRANCH 37 39 ATOM 38 C LIG 1 1.582 -3.743 3.095 0.00 0.00 +0.010 C ATOM 39 C LIG 1 0.790 -4.109 1.828 0.00 0.00 -0.036 C ATOM 40 C LIG 1 1.758 -4.667 0.774 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -0.203 -5.231 2.211 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 BRANCH 2 42 ATOM 42 C LIG 1 -1.745 -0.813 -0.041 0.00 0.00 +0.119 C BRANCH 42 43 ATOM 43 N LIG 1 -2.244 -0.702 1.330 0.00 0.00 -0.189 NA ATOM 44 H LIG 1 -1.605 -0.761 2.122 0.00 0.00 +0.148 HD BRANCH 43 45 ATOM 45 S LIG 1 -3.809 -1.163 1.698 0.00 0.00 +0.058 S ATOM 46 O LIG 1 -4.170 -2.286 0.864 0.00 0.00 -0.153 OA ATOM 47 O LIG 1 -3.874 -1.236 3.141 0.00 0.00 -0.153 OA BRANCH 45 48 ATOM 48 C LIG 1 -4.751 0.248 1.182 0.00 0.00 +0.106 A ATOM 49 C LIG 1 -5.047 1.257 2.104 0.00 0.00 +0.043 A ATOM 50 C LIG 1 -5.824 2.348 1.701 0.00 0.00 +0.061 A ATOM 51 C LIG 1 -6.302 2.416 0.385 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -6.012 1.397 -0.526 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -5.242 0.306 -0.127 0.00 0.00 +0.028 A BRANCH 50 54 ATOM 54 C LIG 1 -6.172 3.452 2.629 0.00 0.00 +0.337 C ATOM 55 O LIG 1 -6.921 4.379 2.387 0.00 0.00 -0.245 OA BRANCH 54 56 ATOM 56 O LIG 1 -5.556 3.346 3.820 0.00 0.00 -0.477 OA ATOM 57 H LIG 1 -5.904 4.110 4.327 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 50 54 ENDBRANCH 45 48 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 14