REMARK Name = BDB042219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.155 -3.092 -1.203 0.00 0.00 -0.456 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.882 -0.936 -3.023 0.00 0.00 +0.106 A ATOM 3 C LIG 1 -1.590 -0.400 -3.014 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -0.560 -1.107 -2.388 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -0.837 -2.323 -1.757 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -2.127 -2.858 -1.776 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -3.158 -2.160 -2.405 0.00 0.00 +0.032 A BRANCH 2 8 ATOM 8 S LIG 1 -4.195 -0.095 -3.876 0.00 0.00 +0.061 S ATOM 9 O LIG 1 -4.717 -1.025 -4.853 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 -3.724 1.222 -4.257 0.00 0.00 -0.153 OA BRANCH 8 15 ATOM 11 N LIG 1 -7.475 0.930 -0.863 0.00 0.00 -0.296 NA ATOM 12 C LIG 1 -7.660 1.192 -2.304 0.00 0.00 +0.069 C ATOM 13 C LIG 1 -9.106 0.993 -2.777 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -6.757 0.265 -3.170 0.00 0.00 +0.128 C ATOM 15 N LIG 1 -5.359 0.118 -2.660 0.00 0.00 -0.174 NA ATOM 16 C LIG 1 -5.027 1.103 -1.603 0.00 0.00 +0.125 C ATOM 17 C LIG 1 -6.056 1.030 -0.456 0.00 0.00 +0.102 C BRANCH 11 18 ATOM 18 C LIG 1 -8.366 1.689 0.044 0.00 0.00 +0.105 C BRANCH 18 24 ATOM 19 C LIG 1 -9.031 1.004 4.902 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -8.997 1.187 3.384 0.00 0.00 +0.065 C ATOM 21 N LIG 1 -8.298 0.045 2.762 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -8.261 -0.754 3.395 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -8.928 -0.364 1.496 0.00 0.00 +0.101 C ATOM 24 C LIG 1 -9.504 0.797 0.630 0.00 0.00 +0.085 C ATOM 25 N LIG 1 -10.484 1.641 1.382 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 -10.430 1.412 2.840 0.00 0.00 +0.103 C BRANCH 25 27 ATOM 27 C LIG 1 -11.868 1.460 0.884 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -12.160 2.305 -0.361 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -13.354 2.099 -1.047 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -14.413 1.232 -0.891 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -15.300 1.380 -1.886 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -16.409 0.590 -2.000 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -17.057 0.707 -2.769 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -16.688 -0.436 -1.128 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -15.718 -0.607 0.006 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -17.674 -1.151 -1.267 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -14.938 2.467 -2.854 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -15.954 3.611 -2.817 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -14.774 1.941 -4.284 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -14.668 0.236 0.114 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -13.576 2.909 -2.267 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -11.372 3.173 -0.754 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -15.995 -1.719 0.982 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -15.254 -2.987 0.615 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -14.011 -3.283 1.200 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -13.305 -4.426 0.817 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -13.840 -5.271 -0.148 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -13.156 -6.362 -0.519 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -15.068 -4.999 -0.737 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -15.774 -3.857 -0.356 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 18 24 ENDBRANCH 11 18 ENDBRANCH 8 15 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 51 ATOM 51 C LIG 1 0.886 -2.589 -0.151 0.00 0.00 +0.129 A ATOM 52 C LIG 1 0.452 -1.579 0.715 0.00 0.00 +0.048 A ATOM 53 C LIG 1 1.259 -1.183 1.786 0.00 0.00 +0.032 A ATOM 54 C LIG 1 2.490 -1.813 1.989 0.00 0.00 +0.106 A ATOM 55 C LIG 1 2.923 -2.835 1.141 0.00 0.00 +0.032 A ATOM 56 C LIG 1 2.115 -3.220 0.071 0.00 0.00 +0.048 A BRANCH 54 57 ATOM 57 S LIG 1 3.515 -1.346 3.363 0.00 0.00 +0.061 S ATOM 58 O LIG 1 3.763 -2.541 4.136 0.00 0.00 -0.153 OA ATOM 59 O LIG 1 2.960 -0.158 3.969 0.00 0.00 -0.153 OA BRANCH 57 60 ATOM 60 N LIG 1 4.982 -0.867 2.601 0.00 0.00 -0.174 NA ATOM 61 C LIG 1 4.833 0.339 1.711 0.00 0.00 +0.128 C ATOM 62 C LIG 1 6.187 1.035 1.385 0.00 0.00 +0.069 C ATOM 63 C LIG 1 5.860 2.315 0.603 0.00 0.00 +0.025 C ATOM 64 N LIG 1 7.020 1.393 2.572 0.00 0.00 -0.296 NA ATOM 65 C LIG 1 6.498 0.735 3.790 0.00 0.00 +0.102 C ATOM 66 C LIG 1 6.113 -0.732 3.574 0.00 0.00 +0.125 C BRANCH 64 67 ATOM 67 C LIG 1 8.455 1.059 2.381 0.00 0.00 +0.105 C BRANCH 67 68 ATOM 68 C LIG 1 9.247 2.031 1.455 0.00 0.00 +0.085 C ATOM 69 N LIG 1 10.603 1.527 1.069 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 11.254 2.571 0.234 0.00 0.00 +0.103 C ATOM 71 C LIG 1 11.326 3.970 0.903 0.00 0.00 +0.065 C ATOM 72 C LIG 1 11.984 4.987 -0.030 0.00 0.00 +0.025 C ATOM 73 N LIG 1 9.994 4.467 1.284 0.00 0.00 -0.311 NA ATOM 74 H LIG 1 9.453 4.657 0.438 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 9.274 3.459 2.085 0.00 0.00 +0.101 C BRANCH 69 76 ATOM 76 C LIG 1 11.444 1.157 2.235 0.00 0.00 +0.181 C BRANCH 76 77 ATOM 77 C LIG 1 12.818 0.623 1.787 0.00 0.00 +0.234 C ATOM 78 N LIG 1 12.862 -0.680 1.303 0.00 0.00 -0.268 N ATOM 79 C LIG 1 13.951 -1.313 0.752 0.00 0.00 +0.057 A ATOM 80 C LIG 1 13.656 -2.559 0.366 0.00 0.00 +0.048 A ATOM 81 N LIG 1 14.588 -3.372 -0.214 0.00 0.00 -0.324 N ATOM 82 H LIG 1 14.363 -4.320 -0.484 0.00 0.00 +0.169 HD ATOM 83 C LIG 1 15.884 -2.970 -0.449 0.00 0.00 +0.253 A ATOM 84 C LIG 1 16.209 -1.545 -0.086 0.00 0.00 +0.023 A ATOM 85 O LIG 1 16.718 -3.737 -0.919 0.00 0.00 -0.268 OA ATOM 86 C LIG 1 12.225 -2.928 0.623 0.00 0.00 +0.023 C ATOM 87 C LIG 1 12.101 -4.097 1.602 0.00 0.00 +0.019 C ATOM 88 C LIG 1 11.479 -3.236 -0.680 0.00 0.00 +0.019 C ATOM 89 C LIG 1 15.268 -0.790 0.518 0.00 0.00 +0.034 A ATOM 90 C LIG 1 11.707 -1.607 1.256 0.00 0.00 +0.126 C ATOM 91 O LIG 1 13.797 1.375 1.848 0.00 0.00 -0.274 OA BRANCH 84 92 ATOM 92 C LIG 1 17.588 -1.050 -0.411 0.00 0.00 +0.075 C BRANCH 92 93 ATOM 93 C LIG 1 17.757 -0.689 -1.872 0.00 0.00 -0.043 A ATOM 94 C LIG 1 17.244 0.517 -2.376 0.00 0.00 +0.007 A ATOM 95 C LIG 1 17.387 0.837 -3.726 0.00 0.00 +0.038 A ATOM 96 C LIG 1 18.043 -0.048 -4.574 0.00 0.00 +0.123 A ATOM 97 F LIG 1 18.183 0.261 -5.871 0.00 0.00 -0.205 F ATOM 98 C LIG 1 18.555 -1.249 -4.098 0.00 0.00 +0.038 A ATOM 99 C LIG 1 18.409 -1.572 -2.749 0.00 0.00 +0.007 A ENDBRANCH 92 93 ENDBRANCH 84 92 ENDBRANCH 76 77 ENDBRANCH 69 76 ENDBRANCH 67 68 ENDBRANCH 64 67 ENDBRANCH 57 60 ENDBRANCH 54 57 ENDBRANCH 1 51 TORSDOF 18