REMARK Name = BDB062397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.673 2.876 -0.989 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.717 2.571 -0.698 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.912 2.286 0.251 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.629 2.382 -1.713 0.00 0.00 +0.244 C ATOM 5 O LIG 1 -1.352 2.597 -2.889 0.00 0.00 -0.270 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.994 1.897 -1.344 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -3.998 1.974 -2.318 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -5.294 1.522 -2.047 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -5.625 0.975 -0.798 0.00 0.00 -0.018 A ATOM 10 C LIG 1 -4.612 0.903 0.172 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -3.311 1.355 -0.094 0.00 0.00 +0.013 A BRANCH 9 12 ATOM 12 C LIG 1 -6.987 0.480 -0.522 0.00 0.00 -0.016 A ATOM 13 C LIG 1 -8.116 1.270 -0.802 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -9.405 0.790 -0.560 0.00 0.00 +0.055 A ATOM 15 C LIG 1 -9.599 -0.503 -0.020 0.00 0.00 +0.051 A ATOM 16 C LIG 1 -8.479 -1.288 0.268 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -7.192 -0.802 0.016 0.00 0.00 +0.010 A BRANCH 15 18 ATOM 18 N LIG 1 -10.931 -0.936 0.215 0.00 0.00 -0.326 N ATOM 19 C LIG 1 -11.272 -2.196 -0.483 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -12.763 -2.541 -0.242 0.00 0.00 +0.103 C ATOM 21 N LIG 1 -13.178 -2.597 1.180 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 -12.673 -3.799 1.841 0.00 0.00 +0.105 C ATOM 23 C LIG 1 -12.727 -1.366 1.871 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -11.237 -0.998 1.665 0.00 0.00 +0.120 C ENDBRANCH 15 18 BRANCH 14 25 ATOM 25 N LIG 1 -10.588 1.511 -0.831 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -11.416 0.970 -0.584 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -10.719 2.749 -1.402 0.00 0.00 +0.250 C ATOM 28 O LIG 1 -9.830 3.490 -1.799 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -12.146 3.144 -1.583 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -13.069 3.416 -0.485 0.00 0.00 +0.073 A ATOM 31 C LIG 1 -14.339 3.771 -0.768 0.00 0.00 +0.083 A ATOM 32 C LIG 1 -14.801 3.883 -2.174 0.00 0.00 +0.249 A ATOM 33 O LIG 1 -15.956 4.188 -2.439 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -13.854 3.625 -3.133 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -14.164 3.716 -4.095 0.00 0.00 +0.168 HD ATOM 36 C LIG 1 -12.558 3.270 -2.855 0.00 0.00 +0.099 A BRANCH 30 37 ATOM 37 C LIG 1 -12.571 3.326 0.922 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -11.421 4.012 1.119 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -12.344 2.038 1.285 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -13.470 3.816 1.818 0.00 0.00 -0.166 F ENDBRANCH 30 37 ENDBRANCH 27 29 ENDBRANCH 14 25 ENDBRANCH 9 12 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 1.427 3.297 0.272 0.00 0.00 +0.178 C BRANCH 41 42 ATOM 42 O LIG 1 1.254 2.314 1.302 0.00 0.00 -0.378 OA BRANCH 42 43 ATOM 43 C LIG 1 2.430 1.550 1.588 0.00 0.00 +0.169 C BRANCH 43 44 ATOM 44 C LIG 1 2.710 0.517 0.508 0.00 0.00 +0.124 C BRANCH 44 47 ATOM 45 N LIG 1 3.962 -1.480 0.029 0.00 0.00 -0.303 N ATOM 46 H LIG 1 3.551 -1.392 -0.897 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.785 -0.457 0.932 0.00 0.00 +0.216 C ATOM 48 O LIG 1 4.427 -0.354 1.971 0.00 0.00 -0.276 OA BRANCH 45 49 ATOM 49 C LIG 1 5.077 -2.424 0.133 0.00 0.00 +0.164 C BRANCH 49 52 ATOM 50 C LIG 1 8.090 -2.060 -0.005 0.00 0.00 +0.164 C ATOM 51 N LIG 1 7.229 -2.245 -1.171 0.00 0.00 -0.286 N ATOM 52 C LIG 1 5.853 -2.276 -1.200 0.00 0.00 +0.237 C ATOM 53 O LIG 1 5.237 -2.209 -2.269 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 7.987 -2.091 -2.404 0.00 0.00 +0.140 C ATOM 55 C LIG 1 9.452 -1.960 -1.972 0.00 0.00 +0.134 C ATOM 56 C LIG 1 9.464 -2.467 -0.528 0.00 0.00 +0.065 C BRANCH 50 59 ATOM 57 N LIG 1 8.767 -0.409 1.675 0.00 0.00 -0.310 N ATOM 58 H LIG 1 9.275 -1.178 2.088 0.00 0.00 +0.149 HD ATOM 59 C LIG 1 8.115 -0.589 0.473 0.00 0.00 +0.234 C ATOM 60 O LIG 1 7.623 0.331 -0.174 0.00 0.00 -0.274 OA BRANCH 57 61 ATOM 61 C LIG 1 9.068 0.915 2.175 0.00 0.00 +0.139 C BRANCH 61 65 ATOM 62 C LIG 1 13.072 1.946 0.906 0.00 0.00 -0.010 A ATOM 63 C LIG 1 12.861 1.306 2.133 0.00 0.00 +0.009 A ATOM 64 C LIG 1 11.568 0.989 2.556 0.00 0.00 +0.006 A ATOM 65 C LIG 1 10.462 1.312 1.758 0.00 0.00 -0.030 A ATOM 66 C LIG 1 10.675 1.950 0.528 0.00 0.00 +0.006 A ATOM 67 C LIG 1 11.968 2.269 0.108 0.00 0.00 +0.009 A BRANCH 62 70 ATOM 68 C LIG 1 15.402 -0.097 0.030 0.00 0.00 +0.067 C ATOM 69 C LIG 1 15.457 1.389 0.088 0.00 0.00 +0.053 A ATOM 70 C LIG 1 14.429 2.245 0.460 0.00 0.00 +0.042 A ATOM 71 S LIG 1 14.964 3.874 0.349 0.00 0.00 -0.075 S ATOM 72 C LIG 1 16.498 3.318 -0.167 0.00 0.00 +0.156 A ATOM 73 N LIG 1 16.643 2.016 -0.264 0.00 0.00 -0.252 NA ENDBRANCH 62 70 ENDBRANCH 61 65 ENDBRANCH 57 61 ENDBRANCH 50 59 BRANCH 55 74 ATOM 74 O LIG 1 10.343 -2.729 -2.767 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 9.983 -3.628 -2.854 0.00 0.00 +0.210 HD ENDBRANCH 55 74 ENDBRANCH 49 52 BRANCH 49 76 ATOM 76 C LIG 1 4.588 -3.882 0.408 0.00 0.00 -0.011 C ATOM 77 C LIG 1 5.779 -4.858 0.471 0.00 0.00 +0.013 C ATOM 78 C LIG 1 3.605 -4.388 -0.667 0.00 0.00 +0.013 C ATOM 79 C LIG 1 3.872 -3.930 1.776 0.00 0.00 +0.013 C ENDBRANCH 49 76 ENDBRANCH 45 49 ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 20