REMARK Name = BDB006745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.233 -1.187 0.250 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -4.632 -0.954 0.842 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -5.485 -0.464 -0.377 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -4.413 0.425 -1.119 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -3.097 -0.275 -0.923 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -2.898 -0.855 -1.744 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -5.217 -2.093 1.667 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -5.905 -1.790 2.856 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -6.032 -0.505 3.227 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -6.467 -2.791 3.649 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -7.317 -2.394 5.093 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -6.352 -4.125 3.269 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.677 -4.449 2.093 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -5.116 -3.443 1.298 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -6.723 0.275 0.167 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -7.999 -0.318 0.189 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -8.182 -1.558 -0.281 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -9.120 0.333 0.703 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -8.984 1.605 1.240 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -10.356 2.425 1.868 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -7.734 2.212 1.281 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -6.615 1.549 0.762 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -0.920 -0.577 0.662 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -0.979 -0.384 -0.337 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -2.105 -0.930 1.273 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -2.272 -1.117 2.474 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 1.435 -0.180 0.344 0.00 0.00 +0.142 A ATOM 28 C LIG 1 0.363 -0.439 1.228 0.00 0.00 +0.076 A ATOM 29 C LIG 1 0.613 -0.576 2.594 0.00 0.00 +0.028 A ATOM 30 C LIG 1 1.916 -0.467 3.085 0.00 0.00 +0.017 A ATOM 31 C LIG 1 2.983 -0.231 2.212 0.00 0.00 +0.063 A ATOM 32 C LIG 1 2.741 -0.078 0.839 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 2.151 0.045 -1.925 0.00 0.00 +0.277 C ATOM 34 O LIG 1 1.089 -0.058 -0.983 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 4.349 -0.152 2.790 0.00 0.00 +0.342 C ATOM 36 O LIG 1 4.566 0.046 3.973 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 5.279 -0.393 1.835 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 6.639 -0.431 2.308 0.00 0.00 +0.369 C ATOM 39 C LIG 1 6.908 -1.790 2.952 0.00 0.00 +0.100 C BRANCH 38 40 ATOM 40 O LIG 1 7.499 -0.292 1.163 0.00 0.00 -0.411 OA BRANCH 40 41 ATOM 41 C LIG 1 8.758 0.139 1.435 0.00 0.00 +0.406 C ATOM 42 N LIG 1 9.560 0.189 0.308 0.00 0.00 -0.265 N ATOM 43 C LIG 1 10.856 0.855 0.412 0.00 0.00 +0.126 C ATOM 44 C LIG 1 11.864 0.363 -0.641 0.00 0.00 +0.103 C ATOM 45 N LIG 1 11.351 0.327 -2.026 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 11.201 1.668 -2.587 0.00 0.00 +0.105 C ATOM 47 C LIG 1 10.084 -0.428 -2.056 0.00 0.00 +0.103 C ATOM 48 C LIG 1 9.019 0.036 -1.044 0.00 0.00 +0.126 C ATOM 49 O LIG 1 9.146 0.444 2.557 0.00 0.00 -0.226 OA ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 50 ATOM 50 C LIG 1 -5.797 -1.606 -1.281 0.00 0.00 +0.076 C ATOM 51 N LIG 1 -5.942 -2.498 -2.013 0.00 0.00 -0.196 NA ENDBRANCH 3 50 BRANCH 4 52 ATOM 52 C LIG 1 -4.522 0.710 -2.645 0.00 0.00 +0.026 C BRANCH 52 53 ATOM 53 C LIG 1 -5.584 1.687 -3.223 0.00 0.00 -0.036 C ATOM 54 C LIG 1 -7.002 1.103 -3.203 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -5.219 1.936 -4.707 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -5.561 3.043 -2.504 0.00 0.00 +0.010 C ENDBRANCH 52 53 ENDBRANCH 4 52 TORSDOF 13