REMARK Name = BDB048620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.370 -0.276 1.811 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.564 0.895 2.761 0.00 0.00 -0.007 A ATOM 3 C LIG 1 -3.484 1.924 2.520 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.646 2.972 3.431 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -2.901 3.002 4.606 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.998 1.979 4.877 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -1.836 0.933 3.966 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.954 -0.586 1.273 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 0.027 0.591 1.193 0.00 0.00 +0.039 C BRANCH 9 13 ATOM 10 C LIG 1 3.747 -0.611 -0.670 0.00 0.00 -0.044 A ATOM 11 C LIG 1 3.628 -0.580 0.725 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.430 -0.191 1.327 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.329 0.179 0.545 0.00 0.00 -0.047 A ATOM 14 C LIG 1 1.445 0.140 -0.850 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.642 -0.253 -1.452 0.00 0.00 +0.004 A BRANCH 10 16 ATOM 16 C LIG 1 5.046 -1.015 -1.322 0.00 0.00 +0.078 C BRANCH 16 17 ATOM 17 C LIG 1 5.815 0.143 -1.975 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 6.411 1.030 -0.878 0.00 0.00 +0.334 C ATOM 19 O LIG 1 7.503 0.911 -0.344 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 5.598 2.047 -0.521 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 6.085 2.506 0.194 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 O LIG 1 6.828 -0.454 -2.799 0.00 0.00 -0.365 OA BRANCH 22 24 ATOM 23 C LIG 1 6.645 0.581 -4.985 0.00 0.00 +0.034 C ATOM 24 C LIG 1 7.452 0.457 -3.703 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 -3.447 -0.473 0.836 0.00 0.00 -0.466 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.651 0.037 -0.392 0.00 0.00 +0.233 C ATOM 27 S LIG 1 -2.707 1.202 -1.106 0.00 0.00 +0.006 S BRANCH 26 28 ATOM 28 N LIG 1 -4.733 -0.445 -1.081 0.00 0.00 -0.279 N ATOM 29 H LIG 1 -4.810 -0.037 -2.005 0.00 0.00 +0.156 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.728 -1.382 -0.740 0.00 0.00 +0.034 A ATOM 31 C LIG 1 -6.678 -1.671 -1.732 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -7.708 -2.586 -1.498 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -7.803 -3.224 -0.264 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.870 -2.942 0.730 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.838 -2.025 0.495 0.00 0.00 +0.023 A ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14