REMARK Name = BDB044137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.830 1.849 -0.026 0.00 0.00 +0.188 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.074 0.384 -0.562 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.572 1.273 -0.575 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.255 0.419 -0.185 0.00 0.00 +0.236 C ATOM 5 O LIG 1 -0.933 -0.599 -0.066 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.817 -0.866 -0.777 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 2.168 -1.532 0.584 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 2.671 -2.851 0.354 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 2.727 -3.301 1.225 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.181 -0.723 1.392 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 3.155 -1.232 3.103 0.00 0.00 -0.026 S ATOM 12 O LIG 1 1.982 -0.656 3.729 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 3.366 -2.670 3.114 0.00 0.00 -0.174 OA BRANCH 11 15 ATOM 14 C LIG 1 4.564 1.061 3.717 0.00 0.00 +0.031 C ATOM 15 C LIG 1 4.617 -0.459 3.821 0.00 0.00 +0.124 C ATOM 16 C LIG 1 4.770 -0.890 5.278 0.00 0.00 +0.031 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 3.002 -0.555 -1.725 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 3.707 -1.703 -2.482 0.00 0.00 -0.009 C ATOM 19 C LIG 1 4.928 -2.270 -1.733 0.00 0.00 +0.003 C ATOM 20 C LIG 1 5.277 -3.706 -2.134 0.00 0.00 +0.000 C ATOM 21 C LIG 1 4.976 -3.968 -3.602 0.00 0.00 +0.000 C ATOM 22 C LIG 1 3.493 -3.781 -3.925 0.00 0.00 +0.000 C ATOM 23 C LIG 1 2.772 -2.807 -2.987 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -2.260 1.807 0.271 0.00 0.00 -0.300 N ATOM 25 H LIG 1 -2.865 1.671 -0.537 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.790 1.434 1.488 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -2.155 1.517 2.532 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.286 1.025 1.428 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -4.500 -0.080 0.490 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -4.225 -1.012 0.782 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -4.557 0.078 -0.856 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -4.517 1.163 -1.415 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.585 -1.134 -1.448 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -4.520 -1.253 -2.891 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -3.209 -0.675 -3.438 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -4.538 -2.764 -3.163 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -5.747 -0.619 -3.555 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -4.880 0.727 2.821 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -4.637 -0.668 3.359 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -5.599 -1.674 3.174 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -5.375 -2.969 3.646 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.188 -3.273 4.308 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.227 -2.283 4.501 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.451 -0.988 4.032 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.045 2.819 0.809 0.00 0.00 +0.145 C ATOM 46 C LIG 1 0.583 2.312 2.145 0.00 0.00 +0.040 C BRANCH 45 47 ATOM 47 O LIG 1 1.213 3.138 0.002 0.00 0.00 -0.370 OA BRANCH 47 48 ATOM 48 C LIG 1 1.441 4.548 -0.118 0.00 0.00 +0.195 C BRANCH 48 49 ATOM 49 C LIG 1 0.540 5.143 -1.170 0.00 0.00 -0.022 A ATOM 50 C LIG 1 -0.331 6.195 -0.853 0.00 0.00 +0.006 A ATOM 51 C LIG 1 -1.178 6.728 -1.826 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -1.161 6.218 -3.123 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -0.292 5.179 -3.452 0.00 0.00 +0.000 A ATOM 54 C LIG 1 0.556 4.646 -2.482 0.00 0.00 +0.006 A ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 20