REMARK Name = BDB020273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.365 1.940 0.475 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.500 0.742 0.587 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.867 0.990 0.756 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -2.238 2.089 1.180 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.067 -0.507 0.051 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.531 -0.748 0.458 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.357 0.451 0.360 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.705 0.430 0.031 0.00 0.00 +0.408 C ATOM 9 O LIG 1 4.430 1.415 0.134 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.793 1.654 0.962 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 -0.053 1.856 -1.940 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.391 2.484 -0.979 0.00 0.00 +0.235 C ATOM 13 N LIG 1 0.974 3.728 -1.119 0.00 0.00 -0.309 N ATOM 14 H LIG 1 1.400 4.182 -0.322 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 1.240 4.291 -2.425 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 2.612 3.878 -2.870 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.850 3.296 -4.468 0.00 0.00 -0.100 S ATOM 18 C LIG 1 4.523 3.055 -4.205 0.00 0.00 +0.045 A ATOM 19 C LIG 1 4.904 3.430 -2.937 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.804 3.909 -2.167 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -2.869 -0.178 0.522 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -4.080 0.226 -0.228 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -4.534 -0.611 -0.586 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -5.068 1.093 0.435 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -4.873 2.564 -0.010 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -6.183 3.302 -0.270 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -7.011 2.621 -1.357 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -6.955 1.094 -1.287 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -6.497 0.605 0.084 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -3.046 -0.947 1.853 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -3.458 -2.432 1.716 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -4.939 -2.589 1.323 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -5.537 -3.898 1.825 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.508 -3.980 3.352 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -4.310 -3.261 3.971 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -3.128 -3.210 3.012 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 4.121 -0.820 -0.415 0.00 0.00 -0.411 OA BRANCH 37 38 ATOM 38 C LIG 1 5.437 -0.859 -0.897 0.00 0.00 +0.138 A ATOM 39 C LIG 1 6.427 -1.513 -0.151 0.00 0.00 +0.012 A ATOM 40 C LIG 1 6.101 -2.152 1.178 0.00 0.00 +0.120 C ATOM 41 N LIG 1 7.275 -2.501 1.991 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 6.975 -3.095 2.762 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 8.267 -3.205 1.178 0.00 0.00 +0.086 C ATOM 44 C LIG 1 8.817 -2.293 0.077 0.00 0.00 +0.050 C ATOM 45 C LIG 1 7.717 -1.617 -0.704 0.00 0.00 -0.038 A ATOM 46 C LIG 1 7.995 -1.048 -1.958 0.00 0.00 +0.004 A ATOM 47 C LIG 1 6.989 -0.409 -2.683 0.00 0.00 +0.004 A ATOM 48 C LIG 1 5.702 -0.323 -2.159 0.00 0.00 +0.047 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10