REMARK Name = BDB044851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.035 1.250 -1.305 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.301 0.827 -0.656 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.426 1.804 -0.927 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.083 0.256 -0.933 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.914 -0.965 -0.946 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.513 0.053 -0.359 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -4.458 0.909 0.507 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.829 1.424 1.821 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.342 0.273 2.725 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.320 0.625 4.215 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.084 2.110 4.446 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.184 2.962 3.815 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.819 2.321 2.576 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.160 -0.440 -1.695 0.00 0.00 +0.137 C BRANCH 14 15 ATOM 15 O LIG 1 -3.323 -1.411 -2.330 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -2.482 -1.484 -1.829 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.568 -1.030 -1.528 0.00 0.00 +0.064 C BRANCH 17 18 ATOM 18 C LIG 1 -6.192 -1.569 -2.826 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 O LIG 1 -7.619 -1.575 -2.668 0.00 0.00 -0.392 OA ATOM 20 H LIG 1 -7.913 -0.653 -2.581 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 22 ATOM 21 C LIG 1 -6.097 -4.074 -2.223 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -5.776 -2.987 -3.244 0.00 0.00 +0.028 C ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.306 0.592 -0.989 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.472 -0.293 -1.454 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.903 0.775 0.239 0.00 0.00 +0.233 C ATOM 26 O LIG 1 1.475 1.554 1.090 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.158 -0.074 0.488 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 N LIG 1 4.031 0.701 1.430 0.00 0.00 -0.168 NA ATOM 29 H LIG 1 3.433 1.162 2.130 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 S LIG 1 4.942 1.920 0.724 0.00 0.00 +0.098 S ATOM 31 O LIG 1 5.028 2.983 1.693 0.00 0.00 -0.141 OA ATOM 32 O LIG 1 4.464 2.153 -0.619 0.00 0.00 -0.141 OA BRANCH 30 33 ATOM 33 N LIG 1 6.439 1.177 0.638 0.00 0.00 -0.162 NA ATOM 34 C LIG 1 7.099 0.862 1.936 0.00 0.00 +0.138 C ATOM 35 C LIG 1 8.575 0.532 1.686 0.00 0.00 +0.177 C ATOM 36 O LIG 1 8.719 -0.563 0.767 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 8.108 -0.241 -0.493 0.00 0.00 +0.177 C ATOM 38 C LIG 1 6.615 0.067 -0.333 0.00 0.00 +0.138 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 2.738 -1.411 1.115 0.00 0.00 +0.065 C BRANCH 39 40 ATOM 40 C LIG 1 3.834 -2.449 1.018 0.00 0.00 -0.045 A ATOM 41 C LIG 1 4.759 -2.607 2.058 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.802 -3.525 1.942 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.933 -4.293 0.785 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.013 -4.150 -0.252 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.964 -3.236 -0.135 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 -0.024 1.575 -2.795 0.00 0.00 +0.152 C BRANCH 46 47 ATOM 47 C LIG 1 -1.103 2.581 -3.105 0.00 0.00 +0.309 C ATOM 48 O LIG 1 -1.962 2.957 -2.318 0.00 0.00 -0.251 OA BRANCH 47 49 ATOM 49 O LIG 1 -0.995 2.974 -4.403 0.00 0.00 -0.468 OA ATOM 50 C LIG 1 -1.959 3.939 -4.826 0.00 0.00 +0.280 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20