REMARK Name = BDB020877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.995 -1.058 -0.388 0.00 0.00 +0.088 C ATOM 2 C LIG 1 1.606 -0.885 1.089 0.00 0.00 +0.112 C ATOM 3 C LIG 1 0.482 0.146 1.244 0.00 0.00 +0.122 C ATOM 4 N LIG 1 -0.669 -0.120 0.373 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -1.885 0.462 0.772 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -1.976 1.083 1.835 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.360 -0.352 -1.036 0.00 0.00 +0.109 C ATOM 8 C LIG 1 0.751 -1.376 -1.223 0.00 0.00 +0.042 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 4.090 0.166 -1.009 0.00 0.00 +0.269 C ATOM 10 N LIG 1 2.707 0.087 -0.942 0.00 0.00 -0.306 N ATOM 11 H LIG 1 2.219 0.964 -1.128 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 4.803 -0.788 -0.695 0.00 0.00 -0.268 OA BRANCH 9 16 ATOM 13 C LIG 1 6.932 4.388 -2.407 0.00 0.00 +0.053 C ATOM 14 C LIG 1 5.863 3.408 -2.087 0.00 0.00 +0.007 A ATOM 15 S LIG 1 6.240 1.816 -1.571 0.00 0.00 -0.068 S ATOM 16 C LIG 1 4.568 1.471 -1.455 0.00 0.00 +0.163 A ATOM 17 N LIG 1 3.748 2.451 -1.790 0.00 0.00 -0.242 NA ATOM 18 C LIG 1 4.492 3.561 -2.146 0.00 0.00 +0.122 A ENDBRANCH 9 16 ENDBRANCH 1 10 BRANCH 2 19 ATOM 19 C LIG 1 2.763 -0.534 2.021 0.00 0.00 +0.220 C ATOM 20 N LIG 1 3.832 -1.403 1.990 0.00 0.00 -0.311 N ATOM 21 H LIG 1 4.030 -1.863 1.107 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.724 0.418 2.798 0.00 0.00 -0.275 OA BRANCH 20 23 ATOM 23 C LIG 1 4.997 -1.117 2.797 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 5.990 -2.241 2.715 0.00 0.00 -0.026 A ATOM 25 C LIG 1 6.921 -2.296 1.671 0.00 0.00 +0.048 A ATOM 26 C LIG 1 7.812 -3.362 1.600 0.00 0.00 +0.116 A ATOM 27 N LIG 1 7.817 -4.352 2.505 0.00 0.00 -0.241 NA ATOM 28 C LIG 1 6.902 -4.299 3.498 0.00 0.00 +0.113 A ATOM 29 C LIG 1 5.977 -3.280 3.643 0.00 0.00 +0.025 A BRANCH 26 30 ATOM 30 N LIG 1 8.767 -3.406 0.578 0.00 0.00 -0.343 N ATOM 31 H LIG 1 9.379 -2.602 0.666 0.00 0.00 +0.144 HD ATOM 32 H LIG 1 8.303 -3.357 -0.323 0.00 0.00 +0.144 HD ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 2 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.119 0.330 -0.178 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -2.970 1.422 -1.174 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -3.036 2.312 -0.672 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -3.915 1.423 -2.297 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -3.620 2.637 -3.190 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -4.659 2.789 -4.307 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.343 1.477 -4.691 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.396 0.293 -4.558 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -3.859 0.131 -3.132 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -4.446 0.432 0.621 0.00 0.00 +0.031 C BRANCH 42 43 ATOM 43 C LIG 1 -4.920 -0.917 1.226 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -6.391 -0.825 1.683 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -6.568 -0.009 2.961 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -5.692 -0.544 4.090 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -4.228 -0.640 3.672 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -4.061 -1.446 2.385 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 5 33 TORSDOF 11