REMARK Name = BDB048612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.530 -3.024 -0.735 0.00 0.00 +0.243 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.070 -4.218 -1.558 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.700 -4.522 -2.776 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.269 -5.604 -3.548 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.205 -6.392 -3.114 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.569 -6.099 -1.910 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.997 -5.019 -1.137 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 1.617 -1.798 -0.967 0.00 0.00 +0.278 C BRANCH 8 9 ATOM 9 O LIG 1 0.366 -1.968 -0.291 0.00 0.00 -0.488 OA BRANCH 9 13 ATOM 10 C LIG 1 -1.932 1.419 0.522 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -1.127 1.405 -0.623 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.342 0.289 -0.927 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.352 -0.823 -0.086 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -1.168 -0.823 1.044 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -1.949 0.292 1.353 0.00 0.00 +0.007 A BRANCH 10 16 ATOM 16 C LIG 1 -2.788 2.621 0.843 0.00 0.00 +0.078 C BRANCH 16 17 ATOM 17 C LIG 1 -4.070 2.707 0.003 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 -5.035 1.573 0.354 0.00 0.00 +0.334 C ATOM 19 O LIG 1 -5.592 0.840 -0.450 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.314 1.467 1.669 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 -5.970 0.741 1.714 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 O LIG 1 -4.637 4.006 0.217 0.00 0.00 -0.365 OA BRANCH 22 24 ATOM 23 C LIG 1 -6.152 5.728 -0.438 0.00 0.00 +0.034 C ATOM 24 C LIG 1 -5.683 4.311 -0.705 0.00 0.00 +0.157 C ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 O LIG 1 2.589 -3.436 0.655 0.00 0.00 -0.463 OA BRANCH 25 26 ATOM 26 C LIG 1 2.933 -2.611 1.669 0.00 0.00 +0.229 C ATOM 27 S LIG 1 2.295 -3.012 3.150 0.00 0.00 +0.006 S BRANCH 26 28 ATOM 28 N LIG 1 3.790 -1.588 1.373 0.00 0.00 -0.305 N ATOM 29 H LIG 1 4.207 -1.558 0.457 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 C LIG 1 4.200 -0.515 2.263 0.00 0.00 +0.140 C BRANCH 30 31 ATOM 31 C LIG 1 3.877 0.814 1.633 0.00 0.00 -0.030 A ATOM 32 C LIG 1 2.561 1.300 1.660 0.00 0.00 +0.005 A ATOM 33 C LIG 1 2.243 2.517 1.056 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.233 3.256 0.414 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.543 2.781 0.377 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.864 1.564 0.981 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 15