REMARK Name = BDB050983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.009 -0.545 -0.058 0.00 0.00 +0.108 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.062 -1.945 0.221 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.380 -0.940 -0.433 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.823 -0.452 -1.200 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.585 -2.570 1.168 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.455 -2.280 -0.350 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 N LIG 1 -3.903 -3.531 0.255 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.348 -3.872 1.036 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.861 -4.319 -0.324 0.00 0.00 +0.211 C ATOM 10 O LIG 1 -5.465 -3.994 -1.341 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -5.126 -5.614 0.392 0.00 0.00 +0.109 C ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 -4.461 -1.127 -0.213 0.00 0.00 +0.100 C BRANCH 12 14 ATOM 13 C LIG 1 -6.035 -1.801 1.994 0.00 0.00 +0.084 C ATOM 14 S LIG 1 -4.821 -0.556 1.493 0.00 0.00 -0.162 S ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 0.024 0.350 1.220 0.00 0.00 +0.163 C BRANCH 15 16 ATOM 16 O LIG 1 1.346 0.332 1.790 0.00 0.00 -0.387 OA ATOM 17 H LIG 1 1.883 0.937 1.241 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -0.409 1.834 1.113 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 O LIG 1 0.541 2.563 0.330 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 0.464 3.499 0.587 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -1.816 2.041 0.546 0.00 0.00 +0.037 C BRANCH 21 22 ATOM 22 C LIG 1 -2.319 3.500 0.556 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -3.691 3.574 -0.123 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -2.415 4.078 1.968 0.00 0.00 +0.007 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 15 18 ENDBRANCH 1 15 BRANCH 1 25 ATOM 25 C LIG 1 0.727 -0.000 -1.306 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 C LIG 1 2.232 0.093 -1.221 0.00 0.00 -0.045 A ATOM 27 C LIG 1 3.012 -1.032 -0.928 0.00 0.00 +0.004 A ATOM 28 C LIG 1 4.407 -0.936 -0.866 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.063 0.281 -1.103 0.00 0.00 -0.018 A ATOM 30 C LIG 1 4.275 1.400 -1.411 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.881 1.307 -1.474 0.00 0.00 +0.004 A BRANCH 29 32 ATOM 32 C LIG 1 6.530 0.380 -1.036 0.00 0.00 -0.018 A ATOM 33 C LIG 1 7.349 -0.474 -1.794 0.00 0.00 +0.008 A ATOM 34 C LIG 1 8.742 -0.380 -1.731 0.00 0.00 +0.001 A ATOM 35 C LIG 1 9.340 0.570 -0.906 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.547 1.425 -0.146 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.154 1.331 -0.211 0.00 0.00 +0.008 A ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14