REMARK Name = BDB043786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.704 2.970 -0.264 0.00 0.00 +0.091 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.015 1.550 -0.041 0.00 0.00 -0.343 N ATOM 3 H LIG 1 -3.412 1.075 -0.864 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 -2.367 0.663 0.808 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -2.439 -0.677 0.671 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.583 1.230 1.968 0.00 0.00 +0.060 C BRANCH 5 7 ATOM 7 C LIG 1 -3.184 -1.341 -0.437 0.00 0.00 +0.187 C ATOM 8 O LIG 1 -3.482 -0.748 -1.472 0.00 0.00 -0.287 OA BRANCH 7 9 ATOM 9 C LIG 1 -3.522 -2.780 -0.276 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -3.750 -3.358 0.979 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -4.061 -4.718 1.079 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -4.166 -5.513 -0.072 0.00 0.00 +0.055 A ATOM 13 C LIG 1 -3.952 -4.921 -1.328 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -3.641 -3.565 -1.428 0.00 0.00 +0.012 A BRANCH 12 15 ATOM 15 C LIG 1 -4.469 -6.987 0.047 0.00 0.00 +0.417 C ATOM 16 F LIG 1 -3.354 -7.718 0.323 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -5.357 -7.266 1.041 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -4.998 -7.519 -1.089 0.00 0.00 -0.166 F ENDBRANCH 12 15 ENDBRANCH 7 9 ENDBRANCH 5 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -1.829 3.161 -1.518 0.00 0.00 +0.059 C BRANCH 19 20 ATOM 20 C LIG 1 -0.407 2.673 -1.373 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -0.034 1.419 -1.872 0.00 0.00 +0.007 A ATOM 22 C LIG 1 1.284 0.969 -1.756 0.00 0.00 +0.046 A ATOM 23 C LIG 1 2.246 1.770 -1.139 0.00 0.00 +0.121 A ATOM 24 C LIG 1 1.872 3.006 -0.610 0.00 0.00 +0.046 A ATOM 25 C LIG 1 0.557 3.459 -0.729 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 O LIG 1 3.563 1.437 -0.974 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 4.102 0.531 -1.946 0.00 0.00 +0.235 C BRANCH 27 28 ATOM 28 C LIG 1 5.622 0.517 -1.813 0.00 0.00 +0.100 C BRANCH 28 29 ATOM 29 C LIG 1 6.095 -0.356 -0.705 0.00 0.00 +0.086 A ATOM 30 C LIG 1 6.069 -0.154 0.658 0.00 0.00 +0.126 A ATOM 31 C LIG 1 5.590 0.922 1.542 0.00 0.00 +0.088 C ATOM 32 O LIG 1 6.623 -1.252 1.254 0.00 0.00 -0.440 OA ATOM 33 C LIG 1 6.973 -2.068 0.210 0.00 0.00 +0.228 A ATOM 34 N LIG 1 6.667 -1.580 -0.977 0.00 0.00 -0.214 NA BRANCH 33 35 ATOM 35 C LIG 1 7.632 -3.327 0.545 0.00 0.00 +0.037 A ATOM 36 C LIG 1 7.905 -3.697 1.871 0.00 0.00 +0.013 A ATOM 37 C LIG 1 8.553 -4.901 2.159 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.936 -5.751 1.125 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.671 -5.401 -0.196 0.00 0.00 +0.001 A ATOM 40 C LIG 1 8.022 -4.198 -0.483 0.00 0.00 +0.013 A ENDBRANCH 33 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 1 41 ATOM 41 C LIG 1 -4.038 3.728 -0.457 0.00 0.00 +0.130 C BRANCH 41 43 ATOM 42 C LIG 1 -6.166 4.086 0.790 0.00 0.00 +0.400 C ATOM 43 N LIG 1 -4.961 3.472 0.635 0.00 0.00 -0.279 N ATOM 44 H LIG 1 -4.892 2.560 1.074 0.00 0.00 +0.152 HD ATOM 45 O LIG 1 -7.020 3.665 1.558 0.00 0.00 -0.226 OA BRANCH 42 46 ATOM 46 O LIG 1 -6.285 5.192 0.013 0.00 0.00 -0.451 OA BRANCH 46 48 ATOM 47 C LIG 1 -7.596 6.787 1.298 0.00 0.00 +0.048 C ATOM 48 C LIG 1 -7.542 5.877 0.085 0.00 0.00 +0.230 C ENDBRANCH 46 48 ENDBRANCH 42 46 ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 16