REMARK Name = BDB056559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.016 0.008 1.249 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.478 0.773 -0.009 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.978 1.009 0.237 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.776 1.246 -1.014 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -3.425 2.459 -0.949 0.00 0.00 +0.134 A ATOM 6 N LIG 1 -4.213 2.975 -1.882 0.00 0.00 -0.202 NA ATOM 7 C LIG 1 -4.336 2.175 -2.950 0.00 0.00 +0.224 A ATOM 8 N LIG 1 -3.765 0.967 -3.141 0.00 0.00 -0.225 NA ATOM 9 CL LIG 1 -5.334 2.745 -4.211 0.00 0.00 -0.041 Cl ATOM 10 N LIG 1 -3.134 3.076 0.251 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -3.494 3.979 0.517 0.00 0.00 +0.156 HD ATOM 12 C LIG 1 -2.974 0.516 -2.149 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -2.280 2.311 1.030 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -1.852 2.643 2.122 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.381 -0.275 0.996 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.242 -0.550 1.881 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.110 -1.564 1.988 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 0.359 1.973 -0.417 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.664 2.168 -1.774 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.195 1.292 -2.677 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.449 3.241 -2.198 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.833 3.445 -3.863 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.937 4.154 -1.267 0.00 0.00 +0.023 A ATOM 24 C LIG 1 1.638 3.986 0.084 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.858 2.905 0.506 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.163 -0.679 0.400 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.326 0.324 0.380 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 0.946 -1.140 0.861 0.00 0.00 +0.235 C ATOM 29 O LIG 1 0.595 -2.315 0.946 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.330 -0.677 -0.634 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.245 -1.422 -0.117 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.289 -2.816 -0.141 0.00 0.00 +0.028 A ATOM 33 C LIG 1 4.399 -3.471 -0.677 0.00 0.00 +0.015 A ATOM 34 C LIG 1 5.465 -2.737 -1.207 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.437 -1.337 -1.176 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 6.621 -3.482 -1.771 0.00 0.00 +0.242 C ATOM 37 O LIG 1 6.900 -4.615 -1.402 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 7.343 -2.864 -2.755 0.00 0.00 -0.325 N ATOM 39 H LIG 1 8.029 -3.450 -3.217 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 6.958 -2.103 -3.294 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 5.227 1.488 -1.109 0.00 0.00 +0.277 C ATOM 42 O LIG 1 4.186 0.691 -0.556 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -3.724 -0.189 1.752 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -4.327 -1.497 2.345 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -4.458 -2.593 1.276 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -5.742 -1.160 2.867 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -3.510 -2.038 3.530 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 7