REMARK Name = BDB044390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.712 -1.830 2.007 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.625 -3.234 2.590 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 1.561 -1.646 1.097 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.772 -1.282 2.023 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 0.218 -1.708 0.779 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.204 -1.708 -0.375 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 2.588 -1.324 0.096 0.00 0.00 +0.102 C BRANCH 7 8 ATOM 8 C LIG 1 3.876 -0.879 0.836 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 O LIG 1 3.515 0.097 1.838 0.00 0.00 -0.389 OA ATOM 10 H LIG 1 3.314 0.923 1.351 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 5.000 -0.309 -0.044 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 S LIG 1 4.511 1.246 -0.878 0.00 0.00 -0.155 S BRANCH 12 13 ATOM 13 C LIG 1 5.971 1.487 -1.975 0.00 0.00 +0.047 C ATOM 14 C LIG 1 7.234 1.884 -1.198 0.00 0.00 +0.014 C ATOM 15 C LIG 1 7.184 3.310 -0.649 0.00 0.00 +0.001 C ATOM 16 C LIG 1 6.878 4.323 -1.747 0.00 0.00 +0.000 C ATOM 17 C LIG 1 5.604 3.970 -2.508 0.00 0.00 +0.001 C ATOM 18 C LIG 1 5.643 2.539 -3.047 0.00 0.00 +0.014 C ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 2.787 -2.433 -0.966 0.00 0.00 +0.028 C BRANCH 19 21 ATOM 20 C LIG 1 4.876 -3.860 -0.487 0.00 0.00 +0.007 C ATOM 21 C LIG 1 3.350 -3.820 -0.576 0.00 0.00 -0.015 C ATOM 22 C LIG 1 2.723 -4.436 0.670 0.00 0.00 +0.007 C ENDBRANCH 19 21 ENDBRANCH 7 19 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 N LIG 1 -2.082 -1.526 1.611 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -2.517 -2.193 0.983 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -2.482 -0.211 1.492 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -1.790 0.728 1.891 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.867 0.007 0.847 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -4.204 1.413 1.040 0.00 0.00 -0.269 N ATOM 29 H LIG 1 -3.471 2.055 1.326 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 -5.474 1.884 0.981 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -6.453 1.200 0.731 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.465 3.210 1.238 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -6.696 3.976 1.225 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -7.649 3.510 2.331 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -7.360 3.946 -0.157 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -6.262 5.419 1.526 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -3.867 -0.357 -0.650 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -4.190 -1.809 -0.925 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -5.446 -2.333 -0.588 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -5.740 -3.676 -0.826 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.786 -4.506 -1.412 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.541 -3.991 -1.768 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.246 -2.648 -1.533 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 TORSDOF 16