REMARK Name = BDB050878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.363 -0.894 -1.308 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.983 -0.647 -1.492 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.550 -1.422 -1.831 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.052 -0.211 -0.545 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.707 0.311 -0.638 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 -1.345 1.764 -1.050 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.812 2.840 -0.040 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -3.188 3.446 -0.397 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -3.087 4.838 -1.012 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.389 5.826 -0.078 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.282 5.187 0.761 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.729 3.932 0.101 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.240 0.040 -0.666 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 O LIG 1 -3.762 0.339 -1.973 0.00 0.00 -0.387 OA ATOM 15 H LIG 1 -3.497 -0.413 -2.536 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.653 -1.415 -0.336 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 O LIG 1 -3.176 -2.263 -1.404 0.00 0.00 -0.389 OA ATOM 18 H LIG 1 -3.518 -3.161 -1.225 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 -3.138 -1.965 1.000 0.00 0.00 +0.037 C BRANCH 19 20 ATOM 20 C LIG 1 -3.522 -1.148 2.247 0.00 0.00 -0.015 C ATOM 21 C LIG 1 -2.898 -1.782 3.493 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.036 -1.038 2.425 0.00 0.00 +0.007 C ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 23 ATOM 23 C LIG 1 1.004 -1.969 -2.226 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 N LIG 1 2.320 -2.354 -1.710 0.00 0.00 -0.303 N ATOM 25 H LIG 1 3.087 -1.718 -1.918 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.507 -2.986 -0.494 0.00 0.00 +0.229 C ATOM 27 O LIG 1 1.610 -3.470 0.187 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.968 -3.031 -0.051 0.00 0.00 +0.202 C BRANCH 28 29 ATOM 29 N LIG 1 4.795 -2.144 -0.920 0.00 0.00 -0.171 NA ATOM 30 H LIG 1 5.224 -2.672 -1.682 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 5.995 -1.287 -0.134 0.00 0.00 +0.098 S ATOM 32 O LIG 1 6.621 -0.443 -1.120 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 6.749 -2.235 0.647 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.074 -0.335 0.895 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 4.169 0.669 0.245 0.00 0.00 +0.138 C ATOM 36 C LIG 1 4.756 2.080 0.345 0.00 0.00 +0.177 C ATOM 37 O LIG 1 4.936 2.528 1.698 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 5.118 1.453 2.630 0.00 0.00 +0.177 C ATOM 39 C LIG 1 5.862 0.262 2.021 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 40 ATOM 40 C LIG 1 0.131 -3.136 -2.733 0.00 0.00 +0.058 C BRANCH 40 42 ATOM 41 C LIG 1 -0.441 -5.425 -1.875 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -0.430 -4.094 -1.720 0.00 0.00 -0.032 C ENDBRANCH 40 42 ENDBRANCH 23 40 ENDBRANCH 1 23 TORSDOF 17