REMARK Name = BDB062681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.274 0.442 0.658 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.805 0.027 -0.753 0.00 0.00 +0.061 C ATOM 3 C LIG 1 0.489 0.894 -1.043 0.00 0.00 +0.037 C ATOM 4 C LIG 1 0.801 1.530 0.370 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.516 1.664 1.006 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -1.034 2.459 0.614 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.754 -1.484 -0.947 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -1.505 -2.073 -1.982 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -2.260 -1.290 -2.768 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -1.509 -3.453 -2.189 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -2.459 -4.151 -3.444 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.756 -4.281 -1.363 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.014 -3.724 -0.324 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.018 -2.340 -0.114 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.078 1.959 -2.128 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.255 1.536 -3.433 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -0.240 0.232 -3.738 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -0.622 2.421 -4.443 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -0.672 3.778 -4.168 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -1.121 4.889 -5.399 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -0.362 4.241 -2.894 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.006 3.342 -1.883 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -3.557 -0.403 0.608 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -3.081 -1.301 0.601 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -2.791 0.746 0.655 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -3.211 1.901 0.647 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 -5.474 -1.828 0.359 0.00 0.00 +0.142 A ATOM 28 C LIG 1 -4.958 -0.519 0.497 0.00 0.00 +0.076 A ATOM 29 C LIG 1 -5.830 0.573 0.496 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -7.207 0.371 0.378 0.00 0.00 +0.017 A ATOM 31 C LIG 1 -7.714 -0.926 0.278 0.00 0.00 +0.062 A ATOM 32 C LIG 1 -6.853 -2.030 0.256 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 -4.951 -4.088 -0.186 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -4.535 -2.835 0.351 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 -9.176 -1.109 0.165 0.00 0.00 +0.337 C ATOM 36 O LIG 1 -9.875 -0.460 -0.590 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -9.644 -2.052 1.010 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 -9.000 -2.353 1.678 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 1.702 0.083 -1.597 0.00 0.00 +0.119 C BRANCH 39 40 ATOM 40 N LIG 1 2.844 0.971 -1.915 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 2.647 1.789 -2.496 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 4.268 0.239 -2.453 0.00 0.00 +0.058 S ATOM 43 O LIG 1 4.973 1.250 -3.209 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 3.938 -1.050 -3.016 0.00 0.00 -0.153 OA BRANCH 42 45 ATOM 45 C LIG 1 5.154 -0.010 -0.936 0.00 0.00 +0.105 A ATOM 46 C LIG 1 5.199 -1.281 -0.358 0.00 0.00 +0.029 A ATOM 47 C LIG 1 5.929 -1.476 0.817 0.00 0.00 +0.017 A ATOM 48 C LIG 1 6.619 -0.406 1.406 0.00 0.00 +0.059 A ATOM 49 C LIG 1 6.576 0.863 0.812 0.00 0.00 +0.017 A ATOM 50 C LIG 1 5.846 1.062 -0.363 0.00 0.00 +0.029 A BRANCH 48 51 ATOM 51 C LIG 1 7.370 -0.662 2.659 0.00 0.00 +0.337 C ATOM 52 O LIG 1 7.412 -1.722 3.256 0.00 0.00 -0.245 OA BRANCH 51 53 ATOM 53 O LIG 1 8.028 0.421 3.105 0.00 0.00 -0.477 OA ATOM 54 H LIG 1 8.472 0.110 3.922 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 48 51 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 55 ATOM 55 C LIG 1 1.760 0.763 1.324 0.00 0.00 +0.025 C BRANCH 55 56 ATOM 56 C LIG 1 2.168 1.448 2.669 0.00 0.00 -0.036 C ATOM 57 C LIG 1 2.840 2.809 2.419 0.00 0.00 +0.010 C ATOM 58 C LIG 1 0.986 1.637 3.633 0.00 0.00 +0.010 C ATOM 59 C LIG 1 3.191 0.526 3.368 0.00 0.00 +0.010 C ENDBRANCH 55 56 ENDBRANCH 4 55 TORSDOF 15