REMARK Name = BDB058386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.370 -0.024 -0.297 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.282 0.088 0.713 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.395 -1.391 -0.514 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.545 -2.082 -0.154 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.592 -1.931 -1.334 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 2.750 -1.031 -1.318 0.00 0.00 -0.299 N ATOM 7 H LIG 1 3.257 -0.968 -0.448 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.929 -0.021 -2.232 0.00 0.00 +0.261 C ATOM 9 O LIG 1 2.170 0.155 -3.182 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 4.062 0.839 -1.978 0.00 0.00 +0.103 A ATOM 11 N LIG 1 4.343 1.921 -2.784 0.00 0.00 -0.351 N ATOM 12 H LIG 1 3.794 2.171 -3.595 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 5.455 2.597 -2.342 0.00 0.00 +0.047 A ATOM 14 C LIG 1 5.925 1.918 -1.221 0.00 0.00 +0.002 A ATOM 15 C LIG 1 7.074 2.393 -0.565 0.00 0.00 +0.030 A ATOM 16 C LIG 1 7.709 3.536 -1.057 0.00 0.00 +0.042 A ATOM 17 C LIG 1 7.221 4.200 -2.179 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 9.119 4.129 -0.254 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 6.079 3.742 -2.846 0.00 0.00 +0.027 A ATOM 20 C LIG 1 5.050 0.818 -1.006 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 1.957 -3.364 -0.904 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 2.701 -3.451 0.416 0.00 0.00 -0.045 A ATOM 23 C LIG 1 2.005 -3.451 1.631 0.00 0.00 +0.005 A ATOM 24 C LIG 1 2.699 -3.510 2.850 0.00 0.00 +0.020 A ATOM 25 C LIG 1 4.093 -3.588 2.855 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 4.949 -3.681 4.346 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 4.798 -3.594 1.655 0.00 0.00 +0.020 A ATOM 28 C LIG 1 4.106 -3.525 0.439 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 29 ATOM 29 C LIG 1 -0.749 0.761 -0.854 0.00 0.00 +0.169 C BRANCH 29 32 ATOM 30 N LIG 1 -3.057 -0.185 -0.633 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -2.810 -0.761 -1.441 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.065 0.555 -0.057 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -2.168 1.010 1.085 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.305 -0.584 0.018 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 -5.275 0.599 0.262 0.00 0.00 +0.238 C ATOM 36 N LIG 1 -4.820 1.522 1.183 0.00 0.00 -0.284 N ATOM 37 H LIG 1 -3.853 1.397 1.490 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 -6.359 0.627 -0.311 0.00 0.00 -0.273 OA BRANCH 36 39 ATOM 39 C LIG 1 -5.500 2.635 1.711 0.00 0.00 +0.033 A ATOM 40 C LIG 1 -6.815 2.970 1.390 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -7.438 4.070 1.985 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -6.748 4.851 2.908 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.426 4.538 3.226 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -4.806 3.437 2.630 0.00 0.00 +0.023 A ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 45 ATOM 45 C LIG 1 -4.115 -1.431 1.282 0.00 0.00 +0.043 C BRANCH 45 46 ATOM 46 C LIG 1 -3.724 -2.866 0.943 0.00 0.00 +0.123 C BRANCH 46 48 ATOM 47 O LIG 1 -3.348 -3.270 3.329 0.00 0.00 -0.251 OA ATOM 48 C LIG 1 -3.411 -3.671 2.179 0.00 0.00 +0.305 C BRANCH 48 49 ATOM 49 O LIG 1 -3.204 -4.984 1.893 0.00 0.00 -0.481 OA ATOM 50 H LIG 1 -3.029 -5.408 2.768 0.00 0.00 +0.295 HD ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 34 45 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 51 ATOM 51 C LIG 1 -0.862 0.867 -2.382 0.00 0.00 +0.152 C BRANCH 51 52 ATOM 52 C LIG 1 -1.025 -0.451 -3.095 0.00 0.00 +0.307 C ATOM 53 O LIG 1 -1.895 -1.254 -2.810 0.00 0.00 -0.251 OA BRANCH 52 54 ATOM 54 O LIG 1 -0.131 -0.693 -4.065 0.00 0.00 -0.481 OA ATOM 55 H LIG 1 0.631 -0.076 -4.074 0.00 0.00 +0.295 HD ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 29 51 ENDBRANCH 1 29 TORSDOF 17