REMARK Name = BDB003214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.632 -0.981 -0.505 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -5.568 0.529 -0.157 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -6.875 0.998 0.480 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -7.396 2.061 -0.260 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -8.572 2.704 0.071 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -9.257 2.240 1.195 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -8.760 1.155 1.937 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -9.427 0.705 3.010 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -10.727 3.009 1.659 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -6.575 2.334 -1.337 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -6.716 3.062 -2.023 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -7.570 0.518 1.581 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -5.471 1.494 -1.370 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -4.580 1.560 -2.200 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -4.295 0.646 0.709 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -4.176 -0.726 1.398 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -5.167 -1.625 0.745 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -4.689 -2.511 0.551 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -4.197 1.869 1.614 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -3.551 3.023 1.139 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -3.006 3.005 -0.088 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -3.451 4.178 1.916 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 -2.653 5.579 1.309 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 -3.999 4.204 3.195 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -4.644 3.072 3.688 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.743 1.916 2.906 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 -2.755 -1.323 1.266 0.00 0.00 +0.231 C ATOM 28 N LIG 1 -1.746 -0.550 1.806 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -1.950 0.406 2.067 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -2.553 -2.420 0.747 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -0.345 -0.926 1.651 0.00 0.00 +0.073 C ATOM 32 C LIG 1 0.168 -0.593 0.235 0.00 0.00 +0.026 C ATOM 33 C LIG 1 0.973 0.705 0.208 0.00 0.00 +0.046 C ATOM 34 C LIG 1 2.215 0.612 1.109 0.00 0.00 +0.177 C ATOM 35 C LIG 1 1.969 -0.228 2.374 0.00 0.00 +0.046 C ATOM 36 C LIG 1 0.496 -0.270 2.756 0.00 0.00 +0.026 C BRANCH 34 37 ATOM 37 O LIG 1 3.263 -0.004 0.333 0.00 0.00 -0.460 OA BRANCH 37 38 ATOM 38 C LIG 1 4.539 0.201 0.769 0.00 0.00 +0.328 C ATOM 39 O LIG 1 4.847 0.844 1.766 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 C LIG 1 5.528 -0.553 -0.123 0.00 0.00 +0.189 C BRANCH 40 41 ATOM 41 N LIG 1 6.840 0.077 -0.006 0.00 0.00 -0.268 N ATOM 42 H LIG 1 7.305 0.074 0.891 0.00 0.00 +0.153 HD ATOM 43 C LIG 1 7.183 1.135 -0.792 0.00 0.00 +0.401 C ATOM 44 O LIG 1 6.547 1.521 -1.758 0.00 0.00 -0.226 OA BRANCH 43 45 ATOM 45 O LIG 1 8.317 1.684 -0.304 0.00 0.00 -0.445 OA BRANCH 45 46 ATOM 46 C LIG 1 8.917 2.839 -0.944 0.00 0.00 +0.107 C ATOM 47 C LIG 1 10.169 3.141 -0.106 0.00 0.00 +0.055 C ATOM 48 C LIG 1 7.986 4.055 -0.888 0.00 0.00 +0.055 C ATOM 49 C LIG 1 9.353 2.518 -2.378 0.00 0.00 +0.055 C ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 BRANCH 40 50 ATOM 50 C LIG 1 5.553 -2.019 0.329 0.00 0.00 +0.069 C BRANCH 50 51 ATOM 51 C LIG 1 6.275 -2.923 -0.643 0.00 0.00 -0.045 A ATOM 52 C LIG 1 7.605 -3.300 -0.417 0.00 0.00 +0.004 A ATOM 53 C LIG 1 8.267 -4.130 -1.323 0.00 0.00 +0.000 A ATOM 54 C LIG 1 7.608 -4.587 -2.462 0.00 0.00 +0.000 A ATOM 55 C LIG 1 6.287 -4.212 -2.700 0.00 0.00 +0.000 A ATOM 56 C LIG 1 5.622 -3.383 -1.796 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 40 50 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 57 ATOM 57 C LIG 1 -4.833 -1.442 -1.752 0.00 0.00 +0.026 C BRANCH 57 59 ATOM 58 C LIG 1 -4.864 -4.017 -1.413 0.00 0.00 +0.010 C ATOM 59 C LIG 1 -5.149 -2.846 -2.363 0.00 0.00 -0.036 C ATOM 60 C LIG 1 -6.619 -2.926 -2.819 0.00 0.00 +0.010 C ATOM 61 C LIG 1 -4.252 -3.020 -3.609 0.00 0.00 +0.010 C ENDBRANCH 57 59 ENDBRANCH 1 57 TORSDOF 13