REMARK Name = BDB022528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.761 -1.742 0.337 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.838 -0.681 0.477 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.536 -0.933 0.464 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.032 -2.241 0.312 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.105 -3.287 0.173 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.272 -3.043 0.184 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.372 -3.217 -0.157 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.071 -1.816 0.130 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.367 -1.665 1.426 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.885 -2.117 1.432 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.147 -1.431 0.348 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.768 -1.649 -0.980 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.252 -1.205 -0.944 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.485 -2.498 0.292 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.076 -3.499 1.077 0.00 0.00 +0.131 A ATOM 16 F LIG 1 2.321 -4.270 1.876 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.452 -3.724 1.067 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.280 -2.941 0.265 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.734 -1.927 -0.530 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.340 -1.729 -0.519 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.628 -1.085 -1.421 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.327 0.354 -1.364 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.067 1.080 -2.417 0.00 0.00 +0.113 C ATOM 24 C LIG 1 5.807 2.593 -2.342 0.00 0.00 +0.175 C ATOM 25 O LIG 1 6.176 3.116 -1.060 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 5.421 2.457 -0.032 0.00 0.00 +0.175 C ATOM 27 C LIG 1 5.672 0.940 -0.049 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -1.407 0.602 0.625 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.425 0.559 0.615 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.765 1.799 0.825 0.00 0.00 +0.249 C ATOM 31 O LIG 1 0.434 2.005 0.942 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -1.681 2.955 0.957 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -2.512 3.382 -0.093 0.00 0.00 +0.070 A ATOM 34 C LIG 1 -3.368 4.477 0.132 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -3.363 5.130 1.363 0.00 0.00 +0.117 A ATOM 36 C LIG 1 -2.519 4.720 2.386 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -1.671 3.633 2.185 0.00 0.00 +0.017 A BRANCH 33 38 ATOM 38 C LIG 1 -2.506 2.698 -1.433 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -1.266 2.418 -1.909 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.192 1.522 -1.412 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.107 3.444 -2.407 0.00 0.00 -0.166 F ENDBRANCH 33 38 BRANCH 35 42 ATOM 42 O LIG 1 -4.178 6.195 1.605 0.00 0.00 -0.507 OA ATOM 43 H LIG 1 -4.689 6.399 0.804 0.00 0.00 +0.292 HD ENDBRANCH 35 42 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8