REMARK Name = BDB043436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.273 -1.476 1.054 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.092 -0.816 0.770 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.289 -1.703 1.212 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.779 -0.405 0.673 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.490 0.745 0.340 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.230 0.081 0.501 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.487 -0.757 0.182 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.395 -1.579 -1.128 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.804 -1.925 -1.637 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.775 -2.645 -2.988 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.545 -3.533 -3.183 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.001 -4.024 -1.852 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.547 -2.858 -0.969 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.413 1.061 1.705 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.391 2.087 1.715 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.636 1.776 1.170 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.766 1.805 1.811 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.688 2.627 2.989 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.811 3.065 2.924 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.069 2.712 0.603 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.923 4.105 1.718 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.512 3.261 0.512 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.537 2.153 0.262 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.603 -0.987 0.714 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.996 -0.315 1.373 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.086 -1.022 -0.571 0.00 0.00 +0.233 C ATOM 27 O LIG 1 1.502 -1.586 -1.497 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.409 -0.268 -0.773 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.064 -0.820 -2.003 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 3.339 -1.097 -2.675 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 5.030 -2.160 -1.724 0.00 0.00 +0.098 S ATOM 32 O LIG 1 5.450 -2.682 -3.000 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 4.382 -2.990 -0.739 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 6.347 -1.415 -0.993 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 7.277 -2.341 -0.272 0.00 0.00 +0.138 C ATOM 36 C LIG 1 8.646 -2.401 -0.955 0.00 0.00 +0.177 C ATOM 37 O LIG 1 9.304 -1.126 -1.000 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 8.390 -0.026 -1.156 0.00 0.00 +0.177 C ATOM 39 C LIG 1 7.082 -0.427 -1.845 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.101 1.228 -0.940 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 4.324 2.114 -0.859 0.00 0.00 -0.045 A ATOM 42 C LIG 1 4.732 2.864 -1.971 0.00 0.00 +0.004 A ATOM 43 C LIG 1 5.864 3.677 -1.899 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.599 3.752 -0.717 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.197 3.020 0.399 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.063 2.209 0.331 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.190 -1.821 2.548 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 0.399 -0.632 3.441 0.00 0.00 +0.051 A ATOM 49 N LIG 1 1.601 0.063 3.351 0.00 0.00 -0.252 NA ATOM 50 C LIG 1 1.592 1.067 4.204 0.00 0.00 +0.156 A ATOM 51 S LIG 1 0.169 1.256 5.136 0.00 0.00 -0.084 S ATOM 52 C LIG 1 -0.500 -0.118 4.356 0.00 0.00 +0.070 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19