REMARK Name = BDB043228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.092 -0.219 0.307 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.866 -1.093 -0.157 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.703 -1.582 -1.033 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.123 0.579 1.220 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.201 -1.172 0.428 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.789 -2.592 0.252 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.385 -3.587 1.375 0.00 0.00 -0.009 C ATOM 8 C LIG 1 3.121 -4.931 1.196 0.00 0.00 +0.003 C ATOM 9 C LIG 1 2.561 -5.771 0.048 0.00 0.00 +0.000 C ATOM 10 C LIG 1 1.054 -5.979 0.177 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.308 -4.657 0.346 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.875 -3.844 1.509 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 3.123 -0.004 -0.046 0.00 0.00 +0.144 C BRANCH 13 14 ATOM 14 O LIG 1 4.484 -0.203 0.377 0.00 0.00 -0.389 OA ATOM 15 H LIG 1 4.458 -0.258 1.353 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 3.087 0.364 -1.542 0.00 0.00 +0.102 C BRANCH 16 17 ATOM 17 S LIG 1 3.334 -0.974 -2.758 0.00 0.00 -0.149 S BRANCH 17 18 ATOM 18 C LIG 1 5.089 -1.370 -2.488 0.00 0.00 +0.164 C BRANCH 18 19 ATOM 19 C LIG 1 6.000 -0.167 -2.673 0.00 0.00 +0.223 C ATOM 20 N LIG 1 6.572 0.283 -1.494 0.00 0.00 -0.310 N ATOM 21 H LIG 1 6.036 0.093 -0.648 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 6.224 0.338 -3.771 0.00 0.00 -0.275 OA BRANCH 20 23 ATOM 23 C LIG 1 7.495 1.410 -1.484 0.00 0.00 +0.090 C ATOM 24 C LIG 1 6.798 2.758 -1.175 0.00 0.00 +0.013 C ATOM 25 C LIG 1 6.494 2.848 0.334 0.00 0.00 +0.021 C ATOM 26 C LIG 1 7.808 2.798 1.133 0.00 0.00 +0.085 C ATOM 27 N LIG 1 8.960 2.467 0.268 0.00 0.00 -0.301 NA ATOM 28 C LIG 1 9.137 3.557 -0.722 0.00 0.00 +0.085 C ATOM 29 C LIG 1 7.825 3.867 -1.472 0.00 0.00 +0.021 C ATOM 30 C LIG 1 8.644 1.211 -0.462 0.00 0.00 +0.107 C ENDBRANCH 20 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -1.457 -0.317 -0.400 0.00 0.00 +0.165 C BRANCH 31 33 ATOM 32 C LIG 1 -3.776 -0.057 0.508 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -2.437 0.245 0.531 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -2.086 0.963 1.161 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -4.249 -0.879 -0.275 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -4.625 0.700 1.552 0.00 0.00 +0.166 C BRANCH 36 38 ATOM 37 C LIG 1 -6.445 1.457 0.111 0.00 0.00 +0.401 C ATOM 38 N LIG 1 -6.018 0.662 1.131 0.00 0.00 -0.269 N ATOM 39 H LIG 1 -6.526 -0.210 1.192 0.00 0.00 +0.153 HD ATOM 40 O LIG 1 -5.787 2.351 -0.391 0.00 0.00 -0.226 OA BRANCH 37 41 ATOM 41 O LIG 1 -7.673 1.050 -0.272 0.00 0.00 -0.445 OA BRANCH 41 43 ATOM 42 C LIG 1 -8.586 3.160 -1.173 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -8.340 1.666 -1.404 0.00 0.00 +0.107 C ATOM 44 C LIG 1 -9.701 0.960 -1.491 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -7.568 1.403 -2.702 0.00 0.00 +0.055 C ENDBRANCH 41 43 ENDBRANCH 37 41 ENDBRANCH 36 38 BRANCH 36 46 ATOM 46 C LIG 1 -4.414 0.053 2.928 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 -4.931 0.899 4.068 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -6.251 0.763 4.517 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -6.719 1.534 5.578 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -5.882 2.471 6.184 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.572 2.627 5.735 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.098 1.847 4.681 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 36 46 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 53 ATOM 53 C LIG 1 -1.415 0.441 -1.738 0.00 0.00 +0.086 C BRANCH 53 54 ATOM 54 C LIG 1 -2.063 -0.286 -2.875 0.00 0.00 +0.038 A ATOM 55 N LIG 1 -3.305 -0.874 -2.808 0.00 0.00 -0.348 N ATOM 56 H LIG 1 -3.888 -0.971 -1.976 0.00 0.00 +0.166 HD ATOM 57 C LIG 1 -3.555 -1.457 -4.016 0.00 0.00 +0.196 A ATOM 58 N LIG 1 -2.580 -1.231 -4.870 0.00 0.00 -0.244 NA ATOM 59 C LIG 1 -1.649 -0.506 -4.175 0.00 0.00 +0.133 A ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 1 31 TORSDOF 20