REMARK Name = BDB023602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.213 0.162 0.808 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -2.583 1.329 0.009 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.622 1.655 -0.927 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.590 2.596 -1.695 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.547 0.665 -0.805 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.631 0.566 -1.526 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.536 -0.470 -1.211 0.00 0.00 -0.013 A ATOM 8 C LIG 1 1.202 -1.347 -0.151 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.003 -1.212 0.558 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.270 -2.055 1.560 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.873 -0.204 0.229 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.205 -1.004 0.644 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.626 -1.426 -0.635 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.526 -2.485 -0.787 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.012 -3.146 0.337 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.132 -4.437 0.153 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.597 -2.766 1.610 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.697 -1.707 1.762 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.156 1.489 2.558 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.157 0.552 2.187 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 2.858 -0.583 -1.978 0.00 0.00 +0.094 C ATOM 22 C LIG 1 3.440 -2.002 -2.010 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 3.831 0.455 -1.407 0.00 0.00 +0.060 C ATOM 24 C LIG 1 4.389 0.277 0.018 0.00 0.00 +0.117 C ATOM 25 N LIG 1 5.645 0.850 -0.497 0.00 0.00 -0.285 N ATOM 26 C LIG 1 6.881 0.563 0.049 0.00 0.00 +0.304 C ATOM 27 N LIG 1 7.037 0.884 1.391 0.00 0.00 -0.292 N ATOM 28 C LIG 1 8.256 0.461 2.055 0.00 0.00 +0.133 C ATOM 29 C LIG 1 6.272 1.921 2.065 0.00 0.00 +0.133 C ATOM 30 O LIG 1 7.773 0.034 -0.614 0.00 0.00 -0.252 OA ATOM 31 C LIG 1 5.295 0.479 -1.883 0.00 0.00 +0.117 C ENDBRANCH 21 23 BRANCH 21 32 ATOM 32 O LIG 1 2.620 -0.234 -3.348 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 1.863 -0.762 -3.659 0.00 0.00 +0.211 HD ENDBRANCH 21 32 ENDBRANCH 7 21 BRANCH 2 34 ATOM 34 C LIG 1 -3.747 2.163 0.279 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -5.066 1.544 -0.133 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -5.324 1.441 -1.464 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -6.492 0.865 -1.837 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -7.429 0.374 -0.943 0.00 0.00 +0.070 A ATOM 39 C LIG 1 -7.156 0.489 0.420 0.00 0.00 +0.022 A ATOM 40 C LIG 1 -5.963 1.083 0.833 0.00 0.00 +0.026 A BRANCH 38 41 ATOM 41 C LIG 1 -8.635 -0.227 -1.415 0.00 0.00 +0.101 C ATOM 42 N LIG 1 -9.616 -0.711 -1.805 0.00 0.00 -0.191 NA ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8