REMARK Name = BDB044898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.001 1.486 -1.944 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.209 0.440 -1.779 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.669 -0.407 -1.649 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.529 1.633 -1.920 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.092 2.727 -1.893 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.610 0.385 -1.372 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.286 -0.857 -1.999 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.838 -2.252 -1.504 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.884 -3.264 -2.662 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.333 -4.634 -2.256 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.558 -4.969 -0.782 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.805 -4.288 -0.242 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.704 -2.762 -0.330 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.747 0.492 0.174 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.803 -0.396 0.806 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.148 -0.578 1.699 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.511 1.920 0.734 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.224 2.909 -0.001 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.651 3.140 -0.769 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.838 2.071 2.233 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.345 1.820 4.227 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.228 1.602 2.714 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.385 2.307 2.005 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.354 0.950 -0.620 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -0.376 0.493 -0.081 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.653 0.889 -0.183 0.00 0.00 +0.219 C ATOM 27 O LIG 1 2.597 1.322 -0.837 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 1.811 0.277 1.204 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.208 -0.326 1.343 0.00 0.00 +0.198 C BRANCH 29 30 ATOM 30 S LIG 1 3.289 -1.907 0.487 0.00 0.00 +0.033 S ATOM 31 O LIG 1 2.937 -2.923 1.458 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 2.568 -1.818 -0.764 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 N LIG 1 4.931 -2.071 0.137 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 5.858 -2.188 1.295 0.00 0.00 +0.124 C ATOM 35 C LIG 1 7.269 -2.601 0.830 0.00 0.00 +0.101 C ATOM 36 N LIG 1 7.853 -1.759 -0.235 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 8.245 -0.443 0.259 0.00 0.00 +0.105 C ATOM 38 C LIG 1 6.890 -1.665 -1.354 0.00 0.00 +0.101 C ATOM 39 C LIG 1 5.469 -1.210 -0.957 0.00 0.00 +0.124 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 1.474 1.312 2.293 0.00 0.00 +0.049 C BRANCH 40 41 ATOM 41 C LIG 1 2.552 2.331 2.580 0.00 0.00 -0.047 A ATOM 42 C LIG 1 2.762 3.417 1.720 0.00 0.00 +0.003 A ATOM 43 C LIG 1 3.775 4.342 1.980 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.584 4.196 3.104 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.381 3.126 3.972 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.370 2.198 3.713 0.00 0.00 +0.003 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.498 0.599 -3.094 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 0.127 1.142 -4.437 0.00 0.00 +0.051 A ATOM 49 N LIG 1 -1.000 0.633 -5.064 0.00 0.00 -0.252 NA ATOM 50 C LIG 1 -1.173 1.236 -6.220 0.00 0.00 +0.156 A ATOM 51 S LIG 1 -0.009 2.425 -6.632 0.00 0.00 -0.084 S ATOM 52 C LIG 1 0.795 2.123 -5.147 0.00 0.00 +0.070 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19