REMARK Name = BDB050853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.674 0.461 1.538 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.163 0.508 1.510 0.00 0.00 +0.219 C ATOM 3 N LIG 1 1.972 0.350 0.866 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.958 -0.082 -0.056 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 3.292 0.879 2.667 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 5.629 -0.192 1.351 0.00 0.00 +0.156 C ATOM 7 C LIG 1 4.853 -1.238 0.597 0.00 0.00 +0.058 C ATOM 8 C LIG 1 4.338 0.192 0.674 0.00 0.00 +0.109 C BRANCH 7 9 ATOM 9 C LIG 1 5.266 -1.832 -0.727 0.00 0.00 -0.042 A ATOM 10 C LIG 1 4.449 -1.726 -1.866 0.00 0.00 +0.004 A ATOM 11 C LIG 1 4.811 -2.306 -3.084 0.00 0.00 +0.000 A ATOM 12 C LIG 1 6.002 -3.016 -3.188 0.00 0.00 +0.000 A ATOM 13 C LIG 1 6.823 -3.151 -2.073 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.452 -2.572 -0.856 0.00 0.00 +0.004 A ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 S LIG 1 7.080 0.574 0.596 0.00 0.00 -0.006 S ATOM 16 O LIG 1 8.185 -0.318 0.889 0.00 0.00 -0.170 OA ATOM 17 O LIG 1 6.759 0.961 -0.764 0.00 0.00 -0.170 OA BRANCH 15 19 ATOM 18 C LIG 1 6.641 3.139 1.253 0.00 0.00 +0.028 C ATOM 19 C LIG 1 7.273 2.001 1.573 0.00 0.00 +0.127 C ENDBRANCH 15 19 ENDBRANCH 6 15 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.372 -0.123 0.561 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -1.688 -0.044 0.950 0.00 0.00 -0.308 N ATOM 22 H LIG 1 -1.950 0.613 1.673 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -0.031 -0.691 -0.481 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.789 -0.536 0.112 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 C LIG 1 -3.214 0.532 -0.941 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 -3.507 1.768 -0.268 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 -2.652 2.128 0.051 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.194 0.768 -2.087 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 -1.715 -0.451 -2.646 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -1.007 -0.769 -2.043 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -2.734 1.682 -3.207 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -3.442 1.004 -4.401 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -4.680 0.202 -4.007 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -3.832 2.071 -5.431 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 -3.995 -0.902 1.013 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -3.905 -2.299 1.680 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -2.759 -2.468 2.690 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.970 -1.654 3.966 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.304 -1.990 4.625 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -5.474 -1.857 3.655 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -5.239 -2.651 2.369 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 21 24 ENDBRANCH 1 20 BRANCH 1 42 ATOM 42 C LIG 1 0.358 1.880 2.027 0.00 0.00 +0.087 C BRANCH 42 43 ATOM 43 C LIG 1 0.212 2.891 0.932 0.00 0.00 +0.051 A ATOM 44 N LIG 1 -1.039 3.079 0.355 0.00 0.00 -0.252 NA ATOM 45 C LIG 1 -0.961 4.047 -0.540 0.00 0.00 +0.156 A ATOM 46 S LIG 1 0.585 4.747 -0.772 0.00 0.00 -0.084 S ATOM 47 C LIG 1 1.212 3.708 0.436 0.00 0.00 +0.070 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17