REMARK Name = BDB061150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.271 -1.999 -0.595 0.00 0.00 +0.073 A ATOM 2 C LIG 1 -0.934 -2.620 -0.388 0.00 0.00 +0.129 A ATOM 3 N LIG 1 -2.009 -1.997 0.152 0.00 0.00 -0.222 NA ATOM 4 C LIG 1 -1.892 -0.694 0.474 0.00 0.00 +0.218 A ATOM 5 N LIG 1 -0.750 -0.007 0.267 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 0.298 -0.666 -0.276 0.00 0.00 +0.129 A ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 5.447 -2.681 0.453 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 4.223 -2.766 1.275 0.00 0.00 +0.103 C ATOM 9 C LIG 1 2.979 -2.083 0.671 0.00 0.00 +0.123 C ATOM 10 N LIG 1 2.673 -2.571 -0.682 0.00 0.00 -0.295 N ATOM 11 C LIG 1 1.397 -2.706 -1.214 0.00 0.00 +0.250 C ATOM 12 O LIG 1 1.152 -3.390 -2.206 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 3.786 -3.211 -1.387 0.00 0.00 +0.123 C ATOM 14 C LIG 1 5.142 -2.599 -0.994 0.00 0.00 +0.103 C BRANCH 7 15 ATOM 15 C LIG 1 6.336 -1.596 0.895 0.00 0.00 +0.088 C BRANCH 15 16 ATOM 16 C LIG 1 7.718 -1.651 0.236 0.00 0.00 +0.056 C BRANCH 16 17 ATOM 17 C LIG 1 8.621 -0.537 0.763 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 O LIG 1 9.899 -0.673 0.139 0.00 0.00 -0.490 OA BRANCH 18 23 ATOM 19 C LIG 1 13.873 3.133 1.185 0.00 0.00 +0.135 A ATOM 20 C LIG 1 12.906 2.155 0.872 0.00 0.00 +0.042 A ATOM 21 C LIG 1 11.698 2.249 1.569 0.00 0.00 +0.080 A ATOM 22 C LIG 1 10.700 1.310 1.318 0.00 0.00 +0.076 A ATOM 23 C LIG 1 10.855 0.268 0.392 0.00 0.00 +0.147 A ATOM 24 C LIG 1 12.070 0.161 -0.284 0.00 0.00 +0.131 A ATOM 25 N LIG 1 11.463 3.199 2.476 0.00 0.00 -0.235 NA ATOM 26 C LIG 1 12.451 4.073 2.703 0.00 0.00 +0.223 A ATOM 27 C LIG 1 13.084 1.102 -0.055 0.00 0.00 +0.044 A ATOM 28 N LIG 1 13.637 4.092 2.096 0.00 0.00 -0.220 NA BRANCH 24 29 ATOM 29 S LIG 1 12.375 -1.102 -1.510 0.00 0.00 +0.005 S ATOM 30 O LIG 1 11.136 -1.360 -2.218 0.00 0.00 -0.169 OA ATOM 31 O LIG 1 13.524 -0.638 -2.274 0.00 0.00 -0.169 OA BRANCH 29 32 ATOM 32 C LIG 1 12.889 -2.599 -0.605 0.00 0.00 +0.085 C ATOM 33 C LIG 1 13.253 -3.671 -1.651 0.00 0.00 +0.035 C ATOM 34 C LIG 1 11.763 -3.140 0.282 0.00 0.00 +0.035 C ATOM 35 C LIG 1 14.125 -2.305 0.261 0.00 0.00 +0.035 C ENDBRANCH 29 32 ENDBRANCH 24 29 BRANCH 19 36 ATOM 36 N LIG 1 15.114 3.118 0.502 0.00 0.00 -0.282 N ATOM 37 H LIG 1 14.957 3.144 -0.495 0.00 0.00 +0.155 HD BRANCH 36 42 ATOM 38 C LIG 1 19.784 4.792 0.684 0.00 0.00 +0.065 C ATOM 39 C LIG 1 18.412 4.293 0.939 0.00 0.00 +0.038 A ATOM 40 C LIG 1 17.369 3.953 0.093 0.00 0.00 +0.012 A ATOM 41 C LIG 1 17.357 4.002 -1.391 0.00 0.00 +0.049 C ATOM 42 C LIG 1 16.308 3.554 0.965 0.00 0.00 +0.149 A ATOM 43 N LIG 1 16.695 3.600 2.243 0.00 0.00 -0.158 NA ATOM 44 N LIG 1 17.943 4.071 2.202 0.00 0.00 -0.280 N ATOM 45 H LIG 1 18.424 4.208 3.084 0.00 0.00 +0.189 HD ENDBRANCH 36 42 ENDBRANCH 19 36 ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 46 ATOM 46 N LIG 1 -2.975 -0.035 1.059 0.00 0.00 -0.297 N ATOM 47 C LIG 1 -2.958 1.422 0.855 0.00 0.00 +0.126 C ATOM 48 C LIG 1 -4.159 2.108 1.569 0.00 0.00 +0.071 C ATOM 49 C LIG 1 -4.093 3.630 1.395 0.00 0.00 +0.026 C ATOM 50 N LIG 1 -5.496 1.534 1.226 0.00 0.00 -0.295 NA ATOM 51 C LIG 1 -5.418 0.083 1.550 0.00 0.00 +0.103 C ATOM 52 C LIG 1 -4.276 -0.697 0.854 0.00 0.00 +0.123 C BRANCH 50 53 ATOM 53 C LIG 1 -5.901 1.777 -0.181 0.00 0.00 +0.105 C BRANCH 53 54 ATOM 54 C LIG 1 -7.412 1.473 -0.510 0.00 0.00 +0.085 C ATOM 55 N LIG 1 -7.696 0.026 -0.677 0.00 0.00 -0.287 NA ATOM 56 C LIG 1 -7.155 -0.508 -1.950 0.00 0.00 +0.103 C ATOM 57 C LIG 1 -6.891 0.543 -3.071 0.00 0.00 +0.065 C ATOM 58 C LIG 1 -6.884 -0.126 -4.446 0.00 0.00 +0.025 C ATOM 59 N LIG 1 -7.877 1.636 -3.062 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 -8.795 1.227 -3.237 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 -7.892 2.305 -1.747 0.00 0.00 +0.101 C BRANCH 55 62 ATOM 62 C LIG 1 -9.146 -0.263 -0.549 0.00 0.00 +0.181 C BRANCH 62 63 ATOM 63 C LIG 1 -9.419 -1.724 -0.153 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -10.719 -2.096 0.187 0.00 0.00 -0.268 N ATOM 65 C LIG 1 -11.952 -1.486 0.107 0.00 0.00 +0.057 A ATOM 66 C LIG 1 -12.283 -0.217 -0.474 0.00 0.00 +0.034 A ATOM 67 C LIG 1 -13.557 0.211 -0.541 0.00 0.00 +0.023 A ATOM 68 C LIG 1 -14.657 -0.662 -0.016 0.00 0.00 +0.255 A ATOM 69 N LIG 1 -14.266 -1.868 0.585 0.00 0.00 -0.313 N ATOM 70 C LIG 1 -15.336 -2.722 1.071 0.00 0.00 +0.152 C ATOM 71 O LIG 1 -15.829 -0.310 -0.144 0.00 0.00 -0.267 OA ATOM 72 C LIG 1 -12.931 -2.264 0.610 0.00 0.00 +0.050 A ATOM 73 C LIG 1 -12.374 -3.560 1.175 0.00 0.00 +0.023 C ATOM 74 C LIG 1 -12.371 -3.575 2.713 0.00 0.00 +0.019 C ATOM 75 C LIG 1 -13.004 -4.842 0.620 0.00 0.00 +0.019 C ATOM 76 C LIG 1 -10.910 -3.468 0.674 0.00 0.00 +0.126 C ATOM 77 O LIG 1 -8.510 -2.564 -0.115 0.00 0.00 -0.274 OA BRANCH 67 78 ATOM 78 C LIG 1 -13.956 1.507 -1.194 0.00 0.00 +0.075 C BRANCH 78 79 ATOM 79 C LIG 1 -13.997 2.675 -0.233 0.00 0.00 -0.043 A ATOM 80 C LIG 1 -12.883 3.518 -0.085 0.00 0.00 +0.007 A ATOM 81 C LIG 1 -12.925 4.588 0.810 0.00 0.00 +0.038 A ATOM 82 C LIG 1 -14.073 4.815 1.559 0.00 0.00 +0.123 A ATOM 83 F LIG 1 -14.107 5.841 2.420 0.00 0.00 -0.205 F ATOM 84 C LIG 1 -15.183 3.990 1.432 0.00 0.00 +0.038 A ATOM 85 C LIG 1 -15.146 2.918 0.539 0.00 0.00 +0.007 A ENDBRANCH 78 79 ENDBRANCH 67 78 ENDBRANCH 62 63 ENDBRANCH 55 62 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 4 46 TORSDOF 17