REMARK Name = BDB044378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.115 -0.906 -1.530 0.00 0.00 +0.156 C ATOM 2 C LIG 1 0.642 -0.809 -2.954 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 2.192 -1.043 -0.225 0.00 0.00 -0.308 N ATOM 4 H LIG 1 2.161 -2.017 -0.505 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 1.117 -0.252 -0.558 0.00 0.00 +0.233 C ATOM 6 O LIG 1 0.996 0.909 -0.169 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 3.220 -0.688 0.759 0.00 0.00 +0.102 C BRANCH 7 8 ATOM 8 C LIG 1 4.024 0.607 0.416 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 O LIG 1 3.296 1.797 0.747 0.00 0.00 -0.389 OA ATOM 10 H LIG 1 2.381 1.682 0.406 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 4.497 0.712 -1.043 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 S LIG 1 5.546 -0.666 -1.634 0.00 0.00 -0.153 S BRANCH 12 13 ATOM 13 C LIG 1 7.062 -0.375 -0.662 0.00 0.00 +0.104 C BRANCH 13 14 ATOM 14 C LIG 1 7.755 0.921 -0.991 0.00 0.00 -0.038 A ATOM 15 C LIG 1 7.763 1.981 -0.072 0.00 0.00 +0.004 A ATOM 16 C LIG 1 8.403 3.183 -0.381 0.00 0.00 +0.000 A ATOM 17 C LIG 1 9.046 3.337 -1.607 0.00 0.00 +0.000 A ATOM 18 C LIG 1 9.049 2.292 -2.528 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.407 1.090 -2.222 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 20 ATOM 20 C LIG 1 2.639 -0.629 2.191 0.00 0.00 +0.028 C BRANCH 20 22 ATOM 21 C LIG 1 2.866 -3.125 2.697 0.00 0.00 +0.007 C ATOM 22 C LIG 1 1.929 -1.917 2.663 0.00 0.00 -0.015 C ATOM 23 C LIG 1 1.328 -1.692 4.054 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 7 20 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 N LIG 1 -1.158 -0.211 -1.397 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -1.150 0.775 -1.635 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.061 -0.611 -0.431 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -1.926 -1.649 0.217 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.214 0.379 -0.184 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -4.353 -0.384 0.310 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -4.223 -0.938 1.147 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -5.254 -0.927 -0.554 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -5.340 -0.655 -1.740 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -6.008 -1.825 0.119 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.047 -2.576 -0.560 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -6.458 -3.480 -1.649 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -8.137 -1.651 -1.111 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -7.663 -3.463 0.532 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -2.741 1.432 0.830 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -3.648 2.639 0.883 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -4.787 2.639 1.700 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -5.635 3.747 1.733 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.353 4.865 0.949 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.225 4.875 0.132 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.376 3.767 0.097 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 TORSDOF 17