REMARK Name = BDB053550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.105 -0.612 0.709 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -2.759 0.742 0.663 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.416 1.124 0.633 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.400 0.166 0.654 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.740 -1.185 0.706 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.085 -1.571 0.736 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -4.555 -1.034 0.703 0.00 0.00 +0.078 C BRANCH 7 8 ATOM 8 C LIG 1 -5.226 -0.873 -0.670 0.00 0.00 +0.230 C BRANCH 8 9 ATOM 9 C LIG 1 -4.843 -2.052 -1.582 0.00 0.00 +0.334 C ATOM 10 O LIG 1 -5.554 -3.016 -1.829 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.605 -1.938 -2.130 0.00 0.00 -0.479 OA ATOM 12 H LIG 1 -3.107 -1.142 -1.858 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 O LIG 1 -6.646 -0.845 -0.475 0.00 0.00 -0.365 OA BRANCH 13 15 ATOM 14 C LIG 1 -8.662 0.376 -0.113 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -7.178 0.475 -0.400 0.00 0.00 +0.157 C ENDBRANCH 13 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 O LIG 1 0.865 0.680 0.619 0.00 0.00 -0.486 OA BRANCH 16 17 ATOM 17 C LIG 1 1.952 -0.250 0.674 0.00 0.00 +0.288 C BRANCH 17 18 ATOM 18 C LIG 1 3.265 0.453 0.659 0.00 0.00 +0.120 A ATOM 19 C LIG 1 3.652 1.601 1.314 0.00 0.00 +0.129 A ATOM 20 C LIG 1 2.987 2.556 2.216 0.00 0.00 +0.088 C ATOM 21 O LIG 1 4.955 1.847 0.996 0.00 0.00 -0.440 OA ATOM 22 C LIG 1 5.320 0.820 0.152 0.00 0.00 +0.235 A ATOM 23 N LIG 1 4.333 -0.037 -0.065 0.00 0.00 -0.210 NA BRANCH 22 24 ATOM 24 C LIG 1 6.636 0.694 -0.427 0.00 0.00 +0.077 A ATOM 25 C LIG 1 7.108 -0.286 -1.296 0.00 0.00 -0.031 A ATOM 26 C LIG 1 6.314 -1.440 -1.819 0.00 0.00 +0.045 C ATOM 27 C LIG 1 8.483 -0.055 -1.643 0.00 0.00 +0.012 A ATOM 28 C LIG 1 9.003 1.067 -1.043 0.00 0.00 +0.046 A ATOM 29 S LIG 1 7.853 1.852 -0.061 0.00 0.00 -0.092 S ENDBRANCH 22 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 10