REMARK Name = BDB053539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.680 -1.630 1.952 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -3.849 -1.658 0.799 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -4.081 -2.064 -0.617 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -2.766 -2.541 -1.286 0.00 0.00 +0.043 C ATOM 5 C LIG 1 -1.550 -1.737 -0.891 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -1.453 -1.125 0.349 0.00 0.00 +0.097 A ATOM 7 N LIG 1 -0.378 -0.454 0.789 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 0.669 -0.394 -0.049 0.00 0.00 +0.220 A ATOM 9 N LIG 1 0.681 -0.970 -1.263 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -0.422 -1.633 -1.660 0.00 0.00 +0.120 A ATOM 11 C LIG 1 -2.612 -1.206 1.218 0.00 0.00 +0.091 A ATOM 12 N LIG 1 -2.737 -0.949 2.549 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -1.719 -0.487 3.463 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -3.973 -1.212 3.023 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 17 ATOM 15 N LIG 1 -7.048 -1.567 1.218 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -7.838 -2.195 1.187 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -6.087 -2.043 2.092 0.00 0.00 +0.269 C ATOM 18 O LIG 1 -6.438 -2.894 2.914 0.00 0.00 -0.268 OA BRANCH 15 20 ATOM 19 C LIG 1 -7.524 -0.827 -1.028 0.00 0.00 -0.026 A ATOM 20 C LIG 1 -6.977 -0.548 0.250 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -6.428 0.727 0.514 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -6.289 1.636 -0.552 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -6.771 1.340 -1.823 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.411 0.129 -2.051 0.00 0.00 +0.005 A BRANCH 19 26 ATOM 25 C LIG 1 -9.693 -2.102 -1.018 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -8.212 -2.134 -1.368 0.00 0.00 +0.033 C ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 C LIG 1 -6.069 1.223 1.904 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -6.837 2.479 2.315 0.00 0.00 +0.009 C ENDBRANCH 21 27 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 8 29 ATOM 29 N LIG 1 1.770 0.300 0.444 0.00 0.00 -0.281 N ATOM 30 H LIG 1 1.539 0.696 1.345 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 3.002 0.689 -0.097 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.932 1.346 0.737 0.00 0.00 +0.152 A ATOM 33 C LIG 1 5.175 1.782 0.263 0.00 0.00 +0.061 A ATOM 34 C LIG 1 5.545 1.499 -1.053 0.00 0.00 +0.040 A ATOM 35 C LIG 1 4.649 0.824 -1.888 0.00 0.00 +0.015 A ATOM 36 C LIG 1 3.396 0.421 -1.410 0.00 0.00 +0.028 A BRANCH 34 37 ATOM 37 C LIG 1 6.859 1.916 -1.616 0.00 0.00 +0.244 C ATOM 38 N LIG 1 7.914 1.978 -0.732 0.00 0.00 -0.310 N ATOM 39 H LIG 1 7.781 1.762 0.245 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 6.963 2.155 -2.813 0.00 0.00 -0.270 OA BRANCH 38 41 ATOM 41 C LIG 1 9.230 2.421 -1.155 0.00 0.00 +0.120 C BRANCH 41 42 ATOM 42 C LIG 1 10.376 1.883 -0.274 0.00 0.00 +0.102 C BRANCH 42 43 ATOM 43 N LIG 1 10.731 0.455 -0.359 0.00 0.00 -0.307 NA ATOM 44 C LIG 1 11.178 0.070 -1.696 0.00 0.00 +0.104 C ATOM 45 C LIG 1 9.682 -0.442 0.111 0.00 0.00 +0.104 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 37 BRANCH 32 46 ATOM 46 O LIG 1 3.552 1.625 2.029 0.00 0.00 -0.404 OA BRANCH 46 47 ATOM 47 C LIG 1 4.280 0.836 2.965 0.00 0.00 +0.575 C ATOM 48 F LIG 1 4.240 -0.474 2.648 0.00 0.00 -0.133 F ATOM 49 F LIG 1 5.567 1.242 3.039 0.00 0.00 -0.133 F ATOM 50 F LIG 1 3.720 0.993 4.184 0.00 0.00 -0.133 F ENDBRANCH 46 47 ENDBRANCH 32 46 ENDBRANCH 29 31 ENDBRANCH 8 29 TORSDOF 12