REMARK Name = BDB050973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.624 -1.826 0.762 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.474 -0.937 0.140 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.772 -1.276 0.443 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.934 -1.943 1.186 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.213 0.011 -0.604 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.947 -0.500 -0.028 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.142 -1.477 -0.061 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.227 -1.188 -1.120 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.383 -2.189 -0.982 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.548 -1.852 -1.917 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.114 -1.150 -3.204 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.710 -1.562 -3.622 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.667 -1.210 -2.557 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.094 0.789 0.859 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.064 1.735 0.524 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.338 1.267 0.060 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.455 1.524 0.786 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.479 0.735 1.400 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.354 0.793 2.363 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.429 2.905 1.477 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.786 3.642 1.484 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -5.665 4.939 2.291 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.284 3.956 0.073 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.927 -1.441 0.217 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.920 -0.669 -0.450 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.007 -2.296 0.271 0.00 0.00 +0.233 C ATOM 27 O LIG 1 2.945 -3.365 0.874 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.250 -1.846 -0.508 0.00 0.00 +0.171 C ATOM 29 N LIG 1 4.895 -0.601 -0.018 0.00 0.00 -0.150 NA ATOM 30 C LIG 1 5.443 -0.717 1.350 0.00 0.00 +0.146 C ATOM 31 C LIG 1 6.274 -1.963 1.553 0.00 0.00 -0.028 A ATOM 32 C LIG 1 6.188 -3.045 0.660 0.00 0.00 -0.041 A ATOM 33 C LIG 1 6.958 -4.194 0.887 0.00 0.00 +0.004 A ATOM 34 C LIG 1 7.791 -4.278 2.002 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.865 -3.214 2.897 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.109 -2.064 2.677 0.00 0.00 +0.005 A ATOM 37 C LIG 1 5.321 -2.953 -0.573 0.00 0.00 +0.065 C BRANCH 29 38 ATOM 38 S LIG 1 4.167 0.855 -0.376 0.00 0.00 +0.101 S ATOM 39 O LIG 1 3.391 0.697 -1.584 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 3.588 1.402 0.827 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 5.531 1.769 -0.759 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 5.263 3.244 -0.783 0.00 0.00 +0.138 C ATOM 43 C LIG 1 6.348 3.979 -1.573 0.00 0.00 +0.177 C ATOM 44 O LIG 1 6.403 3.584 -2.951 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 6.022 2.217 -3.165 0.00 0.00 +0.177 C ATOM 46 C LIG 1 6.305 1.317 -1.960 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 29 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.580 -1.861 2.305 0.00 0.00 +0.058 C BRANCH 47 49 ATOM 48 C LIG 1 0.897 0.658 2.671 0.00 0.00 +0.004 C ATOM 49 C LIG 1 0.701 -0.591 3.108 0.00 0.00 -0.032 C ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 16