REMARK Name = BDB056561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.055 0.793 -1.046 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.631 -0.498 -0.425 0.00 0.00 +0.070 C ATOM 3 C LIG 1 -2.126 -0.182 -0.260 0.00 0.00 +0.115 C ATOM 4 C LIG 1 -2.790 -1.002 0.829 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -3.829 -1.745 0.284 0.00 0.00 +0.057 A ATOM 6 C LIG 1 -4.584 -2.587 1.068 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.245 -2.645 2.419 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -3.188 -1.861 2.898 0.00 0.00 +0.131 A ATOM 9 CL LIG 1 -5.124 -3.666 3.485 0.00 0.00 -0.082 Cl ATOM 10 N LIG 1 -3.947 -1.489 -1.069 0.00 0.00 -0.283 N ATOM 11 H LIG 1 -4.628 -1.892 -1.697 0.00 0.00 +0.155 HD ATOM 12 N LIG 1 -2.443 -1.023 2.128 0.00 0.00 -0.255 NA ATOM 13 C LIG 1 -2.993 -0.566 -1.491 0.00 0.00 +0.232 C ATOM 14 O LIG 1 -2.885 -0.176 -2.643 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.110 1.325 0.051 0.00 0.00 +0.076 C ATOM 16 N LIG 1 -1.068 1.865 -0.840 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.595 2.656 -0.387 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.269 -1.799 -1.126 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.073 -2.925 -0.358 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.065 -2.829 0.981 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.429 -4.134 -0.957 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.861 -5.496 0.003 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.442 -4.246 -2.344 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.097 -3.145 -3.126 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.256 -1.933 -2.523 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.284 0.269 -0.586 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.081 -0.542 -1.164 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.281 1.193 -0.371 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.381 2.237 0.270 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.401 -0.849 -0.417 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.601 0.266 -0.082 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.126 1.276 0.724 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.445 1.197 1.184 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.248 0.107 0.832 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.719 -0.921 0.039 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.658 -0.019 1.292 0.00 0.00 +0.242 C ATOM 37 O LIG 1 8.237 -1.098 1.290 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 8.305 1.120 1.681 0.00 0.00 -0.325 N ATOM 39 H LIG 1 7.968 2.043 1.447 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 9.294 1.023 1.873 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 4.475 -3.034 -1.370 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.786 -1.800 -1.201 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -3.467 2.037 -0.129 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -3.645 3.454 0.492 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -5.096 3.905 0.215 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.437 3.420 2.016 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -2.700 4.496 -0.123 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 7