REMARK Name = BDB044371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.866 -1.000 0.112 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -1.151 -2.086 -0.919 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 1.520 -0.750 -0.456 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.572 -1.763 -0.413 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 0.317 -0.104 -0.308 0.00 0.00 +0.233 C ATOM 6 O LIG 1 0.183 1.110 -0.471 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 2.756 -0.079 -0.861 0.00 0.00 +0.103 C BRANCH 7 8 ATOM 8 C LIG 1 3.979 -0.946 -0.458 0.00 0.00 +0.156 C BRANCH 8 9 ATOM 9 O LIG 1 3.630 -2.338 -0.624 0.00 0.00 -0.388 OA ATOM 10 H LIG 1 4.461 -2.854 -0.640 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 4.383 -0.746 0.999 0.00 0.00 +0.199 C BRANCH 11 12 ATOM 12 S LIG 1 5.371 0.720 1.270 0.00 0.00 -0.026 S ATOM 13 O LIG 1 5.019 1.208 2.592 0.00 0.00 -0.174 OA ATOM 14 O LIG 1 5.244 1.591 0.119 0.00 0.00 -0.174 OA BRANCH 12 15 ATOM 15 C LIG 1 7.082 0.121 1.351 0.00 0.00 +0.131 C ATOM 16 C LIG 1 7.672 -0.169 -0.040 0.00 0.00 +0.026 C ATOM 17 C LIG 1 8.550 0.975 -0.541 0.00 0.00 +0.002 C ATOM 18 C LIG 1 9.740 1.224 0.384 0.00 0.00 +0.000 C ATOM 19 C LIG 1 9.427 0.941 1.857 0.00 0.00 +0.002 C ATOM 20 C LIG 1 7.943 1.112 2.161 0.00 0.00 +0.026 C ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 21 ATOM 21 C LIG 1 2.745 0.357 -2.348 0.00 0.00 +0.028 C BRANCH 21 23 ATOM 22 C LIG 1 4.100 -1.344 -3.734 0.00 0.00 +0.007 C ATOM 23 C LIG 1 2.752 -0.662 -3.508 0.00 0.00 -0.015 C ATOM 24 C LIG 1 1.621 -1.684 -3.457 0.00 0.00 +0.007 C ENDBRANCH 21 23 ENDBRANCH 7 21 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 N LIG 1 -2.022 -0.128 0.283 0.00 0.00 -0.303 N ATOM 26 H LIG 1 -1.960 0.790 -0.152 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -3.130 -0.486 1.009 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -3.221 -1.562 1.600 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -4.222 0.598 1.073 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 -5.496 -0.069 1.316 0.00 0.00 -0.269 N ATOM 31 H LIG 1 -5.578 -0.636 2.150 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 -6.231 -0.555 0.277 0.00 0.00 +0.401 C ATOM 33 O LIG 1 -6.045 -0.291 -0.902 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 -7.173 -1.391 0.772 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -8.093 -2.077 -0.116 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -7.350 -3.017 -1.074 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -8.974 -2.922 0.815 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.987 -1.083 -0.866 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -3.866 1.590 2.193 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -4.622 2.894 2.071 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -4.047 3.984 1.403 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -4.755 5.179 1.265 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.037 5.300 1.792 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.614 4.224 2.465 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.912 3.026 2.603 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 TORSDOF 16