REMARK Name = BDB048618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.166 1.076 -0.963 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.633 1.514 0.255 0.00 0.00 -0.007 A ATOM 3 C LIG 1 -1.596 2.529 0.118 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.356 2.952 1.210 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -2.170 2.362 2.457 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.226 1.349 2.610 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.464 0.927 1.518 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 1.658 0.768 -0.742 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 2.454 2.021 -0.360 0.00 0.00 +0.039 C BRANCH 9 13 ATOM 10 C LIG 1 6.618 1.069 0.340 0.00 0.00 -0.044 A ATOM 11 C LIG 1 5.731 1.218 1.413 0.00 0.00 +0.004 A ATOM 12 C LIG 1 4.388 1.528 1.186 0.00 0.00 +0.004 A ATOM 13 C LIG 1 3.909 1.704 -0.117 0.00 0.00 -0.047 A ATOM 14 C LIG 1 4.794 1.554 -1.191 0.00 0.00 +0.004 A ATOM 15 C LIG 1 6.136 1.238 -0.964 0.00 0.00 +0.004 A BRANCH 10 16 ATOM 16 C LIG 1 8.066 0.706 0.584 0.00 0.00 +0.078 C BRANCH 16 17 ATOM 17 C LIG 1 8.345 -0.803 0.611 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 7.629 -1.468 1.787 0.00 0.00 +0.334 C ATOM 19 O LIG 1 7.832 -1.205 2.963 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 6.735 -2.405 1.381 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 6.730 -2.400 0.394 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 O LIG 1 7.925 -1.458 -0.603 0.00 0.00 -0.365 OA BRANCH 22 24 ATOM 23 C LIG 1 9.866 -2.593 -1.504 0.00 0.00 +0.034 C ATOM 24 C LIG 1 8.902 -1.428 -1.643 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 -0.511 0.032 -1.725 0.00 0.00 -0.466 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.985 -1.092 -1.143 0.00 0.00 +0.229 C ATOM 27 S LIG 1 0.015 -2.290 -0.583 0.00 0.00 +0.006 S BRANCH 26 28 ATOM 28 N LIG 1 -2.336 -1.242 -1.179 0.00 0.00 -0.305 N ATOM 29 H LIG 1 -2.690 -2.132 -0.853 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.257 -0.356 -1.854 0.00 0.00 +0.140 C BRANCH 30 31 ATOM 31 C LIG 1 -4.643 -0.488 -1.286 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -4.912 -0.070 0.020 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.196 -0.193 0.557 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -7.258 -0.739 -0.190 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -6.971 -1.158 -1.499 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.684 -1.036 -2.039 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 C LIG 1 -8.659 -0.860 0.435 0.00 0.00 -0.013 C ATOM 38 C LIG 1 -8.592 -1.759 1.689 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -9.169 0.540 0.841 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -9.714 -1.474 -0.512 0.00 0.00 +0.015 C ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 16