REMARK Name = BDB052752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.803 -1.635 -0.466 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -1.392 -1.476 0.339 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -1.363 -2.439 -1.421 0.00 0.00 +0.308 C ATOM 4 N LIG 1 -2.728 -2.547 -1.392 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -3.042 -3.351 -1.925 0.00 0.00 +0.156 HD ATOM 6 O LIG 1 -0.747 -3.119 -2.239 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.559 -0.299 -0.824 0.00 0.00 +0.155 A ATOM 8 C LIG 1 4.595 -0.025 0.165 0.00 0.00 +0.153 A ATOM 9 C LIG 1 3.240 -0.425 0.037 0.00 0.00 +0.026 A ATOM 10 C LIG 1 2.846 -1.073 -1.155 0.00 0.00 -0.011 A ATOM 11 C LIG 1 1.508 -1.472 -1.332 0.00 0.00 +0.032 A ATOM 12 C LIG 1 0.550 -1.266 -0.338 0.00 0.00 +0.035 A ATOM 13 C LIG 1 0.936 -0.638 0.846 0.00 0.00 +0.024 A ATOM 14 C LIG 1 3.794 -1.316 -2.160 0.00 0.00 +0.040 A ATOM 15 C LIG 1 2.261 -0.229 1.034 0.00 0.00 +0.014 A ATOM 16 C LIG 1 5.132 -0.938 -1.988 0.00 0.00 +0.148 A BRANCH 16 17 ATOM 17 S LIG 1 6.297 -1.237 -3.275 0.00 0.00 +0.112 S ATOM 18 O LIG 1 7.231 -2.253 -2.839 0.00 0.00 -0.142 OA ATOM 19 O LIG 1 6.728 0.035 -3.808 0.00 0.00 -0.142 OA BRANCH 17 20 ATOM 20 O LIG 1 5.459 -1.959 -4.452 0.00 0.00 -0.250 OA ATOM 21 H LIG 1 6.013 -2.695 -4.790 0.00 0.00 +0.245 HD ENDBRANCH 17 20 ENDBRANCH 16 17 BRANCH 7 23 ATOM 22 N LIG 1 7.545 -0.758 -0.061 0.00 0.00 -0.149 NA ATOM 23 N LIG 1 6.891 0.127 -0.655 0.00 0.00 -0.144 NA BRANCH 22 27 ATOM 24 C LIG 1 11.553 0.466 0.484 0.00 0.00 +0.034 A ATOM 25 C LIG 1 11.212 -0.451 -0.519 0.00 0.00 +0.025 A ATOM 26 C LIG 1 9.883 -0.851 -0.698 0.00 0.00 +0.031 A ATOM 27 C LIG 1 8.873 -0.334 0.114 0.00 0.00 +0.086 A ATOM 28 C LIG 1 9.215 0.571 1.123 0.00 0.00 +0.031 A ATOM 29 C LIG 1 10.544 0.972 1.305 0.00 0.00 +0.025 A BRANCH 24 32 ATOM 30 C LIG 1 14.974 1.825 1.292 0.00 0.00 +0.109 C ATOM 31 C LIG 1 13.485 1.699 1.497 0.00 0.00 +0.214 C ATOM 32 N LIG 1 12.914 0.819 0.596 0.00 0.00 -0.286 N ATOM 33 H LIG 1 13.539 0.380 -0.068 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 12.914 2.342 2.370 0.00 0.00 -0.276 OA ENDBRANCH 24 32 ENDBRANCH 22 27 ENDBRANCH 7 23 BRANCH 8 35 ATOM 35 O LIG 1 5.013 0.667 1.281 0.00 0.00 -0.504 OA ATOM 36 H LIG 1 4.307 1.279 1.542 0.00 0.00 +0.292 HD ENDBRANCH 8 35 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -3.728 -1.699 -0.881 0.00 0.00 +0.035 A ATOM 38 C LIG 1 -5.018 -2.227 -0.765 0.00 0.00 +0.032 A ATOM 39 C LIG 1 -6.088 -1.455 -0.278 0.00 0.00 -0.011 A ATOM 40 C LIG 1 -5.881 -0.103 0.072 0.00 0.00 +0.026 A ATOM 41 C LIG 1 -6.990 0.643 0.549 0.00 0.00 +0.153 A ATOM 42 C LIG 1 -8.271 0.077 0.710 0.00 0.00 +0.155 A ATOM 43 C LIG 1 -8.430 -1.267 0.372 0.00 0.00 +0.148 A ATOM 44 C LIG 1 -4.576 0.418 -0.064 0.00 0.00 +0.014 A ATOM 45 C LIG 1 -7.360 -2.024 -0.126 0.00 0.00 +0.040 A ATOM 46 C LIG 1 -3.518 -0.365 -0.543 0.00 0.00 +0.024 A BRANCH 43 47 ATOM 47 S LIG 1 -10.009 -2.040 0.571 0.00 0.00 +0.112 S ATOM 48 O LIG 1 -9.893 -3.407 0.107 0.00 0.00 -0.142 OA ATOM 49 O LIG 1 -10.496 -1.741 1.899 0.00 0.00 -0.142 OA BRANCH 47 50 ATOM 50 O LIG 1 -10.965 -1.263 -0.471 0.00 0.00 -0.250 OA ATOM 51 H LIG 1 -11.244 -0.415 -0.063 0.00 0.00 +0.245 HD ENDBRANCH 47 50 ENDBRANCH 43 47 BRANCH 42 52 ATOM 52 N LIG 1 -9.322 0.858 1.234 0.00 0.00 -0.144 NA ATOM 53 N LIG 1 -9.995 1.367 0.312 0.00 0.00 -0.149 NA BRANCH 53 54 ATOM 54 C LIG 1 -11.023 2.194 0.813 0.00 0.00 +0.086 A ATOM 55 C LIG 1 -11.801 1.860 1.934 0.00 0.00 +0.029 A ATOM 56 C LIG 1 -12.836 2.696 2.359 0.00 0.00 +0.002 A ATOM 57 C LIG 1 -13.113 3.871 1.663 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -12.357 4.210 0.542 0.00 0.00 +0.002 A ATOM 59 C LIG 1 -11.322 3.372 0.120 0.00 0.00 +0.029 A ENDBRANCH 53 54 ENDBRANCH 42 52 BRANCH 41 60 ATOM 60 O LIG 1 -6.847 1.973 0.877 0.00 0.00 -0.504 OA ATOM 61 H LIG 1 -6.238 2.384 0.243 0.00 0.00 +0.292 HD ENDBRANCH 41 60 ENDBRANCH 4 37 TORSDOF 13