REMARK Name = BDB044376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.077 -1.134 0.159 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.399 -1.113 0.067 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.262 -2.107 -0.146 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.264 -0.360 0.173 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.302 0.870 0.281 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.780 -0.629 0.080 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.112 0.416 -1.029 0.00 0.00 +0.144 C BRANCH 7 8 ATOM 8 O LIG 1 3.576 1.715 -0.734 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.682 1.580 -0.348 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.669 0.017 -2.446 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 4.380 -1.540 -3.097 0.00 0.00 -0.155 S BRANCH 11 12 ATOM 12 C LIG 1 6.144 -1.071 -3.304 0.00 0.00 +0.047 C ATOM 13 C LIG 1 6.352 -0.101 -4.467 0.00 0.00 +0.014 C ATOM 14 C LIG 1 7.818 0.331 -4.589 0.00 0.00 +0.001 C ATOM 15 C LIG 1 8.808 -0.687 -4.020 0.00 0.00 +0.000 C ATOM 16 C LIG 1 8.312 -2.112 -4.213 0.00 0.00 +0.001 C ATOM 17 C LIG 1 6.971 -2.356 -3.511 0.00 0.00 +0.014 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 4.186 -0.117 1.478 0.00 0.00 +0.028 C BRANCH 18 20 ATOM 19 C LIG 1 4.924 -2.406 2.350 0.00 0.00 +0.007 C ATOM 20 C LIG 1 4.074 -1.160 2.612 0.00 0.00 -0.015 C ATOM 21 C LIG 1 4.490 -0.520 3.940 0.00 0.00 +0.007 C ENDBRANCH 18 20 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 -1.087 -0.139 0.550 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -0.827 0.834 0.407 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -2.362 -0.466 0.948 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -2.742 -1.628 1.072 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 -3.241 0.755 1.288 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 -4.639 0.440 1.052 0.00 0.00 -0.269 N ATOM 28 H LIG 1 -5.224 0.071 1.791 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 -5.163 0.406 -0.203 0.00 0.00 +0.401 C ATOM 30 O LIG 1 -4.544 0.673 -1.222 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 -6.456 0.019 -0.123 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 -7.263 -0.126 -1.319 0.00 0.00 +0.107 C ATOM 33 C LIG 1 -8.645 -0.560 -0.803 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -6.712 -1.230 -2.228 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -7.413 1.205 -2.062 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 -2.967 1.139 2.750 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 -3.724 2.362 3.213 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -4.787 2.235 4.121 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -5.501 3.359 4.570 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -5.142 4.640 4.095 0.00 0.00 -0.018 A ATOM 41 C LIG 1 -5.851 5.765 4.547 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -6.900 5.628 5.458 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -7.255 4.366 5.926 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -4.080 4.759 3.184 0.00 0.00 +0.009 A ATOM 45 C LIG 1 -6.560 3.238 5.485 0.00 0.00 +0.008 A ATOM 46 C LIG 1 -3.377 3.633 2.749 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 47 ATOM 47 C LIG 1 -0.391 -1.722 -1.225 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C LIG 1 0.385 -2.942 -1.603 0.00 0.00 +0.061 A ATOM 49 N LIG 1 1.412 -3.432 -0.826 0.00 0.00 -0.241 NA ATOM 50 C LIG 1 1.873 -4.481 -1.470 0.00 0.00 +0.196 A ATOM 51 N LIG 1 1.200 -4.687 -2.639 0.00 0.00 -0.351 N ATOM 52 H LIG 1 1.380 -5.420 -3.310 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 0.239 -3.723 -2.732 0.00 0.00 +0.107 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18