REMARK Name = BDB050884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.873 0.576 -0.957 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.659 -0.408 -0.218 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.337 -0.612 0.722 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.915 -0.811 -0.610 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -3.441 -0.463 -1.660 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.567 -1.743 0.395 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 -4.987 -2.136 -0.017 0.00 0.00 +0.012 C BRANCH 7 8 ATOM 8 C LIG 1 -5.728 -2.961 1.050 0.00 0.00 -0.017 C ATOM 9 C LIG 1 -7.178 -3.187 0.617 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -5.054 -4.307 1.319 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -1.404 2.017 -0.751 0.00 0.00 +0.028 C BRANCH 11 12 ATOM 12 C LIG 1 -1.217 2.685 0.633 0.00 0.00 -0.009 C ATOM 13 C LIG 1 -2.017 1.976 1.744 0.00 0.00 +0.003 C ATOM 14 C LIG 1 -2.359 2.914 2.895 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -3.250 4.068 2.433 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -3.004 4.475 0.981 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -1.569 4.190 0.551 0.00 0.00 +0.003 C ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 1 18 ATOM 18 C LIG 1 0.636 0.429 -0.610 0.00 0.00 +0.165 C BRANCH 18 19 ATOM 19 O LIG 1 0.779 0.238 0.806 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 1.593 0.718 1.079 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 1.276 -0.764 -1.362 0.00 0.00 +0.167 C BRANCH 21 22 ATOM 22 O LIG 1 1.391 -0.479 -2.763 0.00 0.00 -0.388 OA ATOM 23 H LIG 1 2.059 0.227 -2.892 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 2.620 -1.253 -0.819 0.00 0.00 +0.218 C BRANCH 24 25 ATOM 25 S LIG 1 3.773 0.092 -0.617 0.00 0.00 +0.032 S ATOM 26 O LIG 1 3.420 0.802 0.595 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 3.878 0.780 -1.884 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 N LIG 1 5.216 -0.679 -0.302 0.00 0.00 -0.194 NA ATOM 29 H LIG 1 5.371 -0.925 0.676 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 5.840 -1.523 -1.325 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 7.356 -1.529 -1.137 0.00 0.00 +0.017 C BRANCH 31 33 ATOM 32 C LIG 1 9.503 -0.217 -1.300 0.00 0.00 +0.004 C ATOM 33 C LIG 1 7.990 -0.171 -1.449 0.00 0.00 -0.002 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 1 18 TORSDOF 16