REMARK Name = BDB050323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.578 -0.753 -1.622 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -5.506 -0.107 0.475 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -4.911 1.143 0.620 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -3.599 1.357 0.170 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -2.896 0.280 -0.420 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -1.583 0.529 -0.858 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -0.998 1.801 -0.729 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -1.705 2.844 -0.145 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -3.483 -0.936 -0.545 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -3.002 2.622 0.305 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.749 -1.111 -0.097 0.00 0.00 +0.124 A BRANCH 2 14 ATOM 12 N LIG 1 -7.610 -1.334 0.351 0.00 0.00 -0.301 N ATOM 13 H LIG 1 -7.324 -1.621 -0.578 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -6.888 -0.328 0.960 0.00 0.00 +0.246 C ATOM 15 O LIG 1 -7.348 0.391 1.839 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -9.032 -1.476 0.636 0.00 0.00 +0.225 C BRANCH 16 17 ATOM 17 C LIG 1 -9.856 -0.633 -0.329 0.00 0.00 +0.324 C ATOM 18 O LIG 1 -9.459 -0.240 -1.420 0.00 0.00 -0.249 OA BRANCH 17 20 ATOM 19 C LIG 1 -11.957 0.335 -0.683 0.00 0.00 +0.280 C ATOM 20 O LIG 1 -11.112 -0.443 0.165 0.00 0.00 -0.467 OA ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 14 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 S LIG 1 0.020 -1.855 0.013 0.00 0.00 -0.050 S BRANCH 21 22 ATOM 22 C LIG 1 1.363 -0.852 0.664 0.00 0.00 +0.045 A ATOM 23 C LIG 1 2.652 -0.883 0.101 0.00 0.00 +0.085 A ATOM 24 C LIG 1 3.640 -0.057 0.690 0.00 0.00 +0.002 A ATOM 25 C LIG 1 4.938 -0.061 0.153 0.00 0.00 +0.024 A ATOM 26 C LIG 1 5.240 -0.875 -0.937 0.00 0.00 +0.055 A ATOM 27 C LIG 1 4.217 -1.640 -1.464 0.00 0.00 +0.124 A ATOM 28 C LIG 1 3.332 0.758 1.793 0.00 0.00 +0.010 A ATOM 29 C LIG 1 2.053 0.763 2.336 0.00 0.00 +0.002 A ATOM 30 N LIG 1 2.957 -1.661 -0.965 0.00 0.00 -0.253 NA ATOM 31 C LIG 1 1.070 -0.043 1.776 0.00 0.00 +0.018 A BRANCH 26 32 ATOM 32 C LIG 1 6.579 -0.943 -1.568 0.00 0.00 +0.246 C ATOM 33 N LIG 1 7.652 -0.558 -0.799 0.00 0.00 -0.301 N ATOM 34 H LIG 1 7.557 -0.409 0.200 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 6.701 -1.348 -2.718 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 9.010 -0.665 -1.312 0.00 0.00 +0.225 C BRANCH 36 37 ATOM 37 C LIG 1 9.995 -0.135 -0.285 0.00 0.00 +0.324 C ATOM 38 O LIG 1 9.689 0.203 0.854 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 11.254 -0.112 -0.803 0.00 0.00 -0.467 OA ATOM 40 C LIG 1 12.249 0.365 0.104 0.00 0.00 +0.280 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 26 32 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 11