REMARK Name = BDB044852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.586 0.028 1.244 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.853 0.004 0.915 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.872 -0.220 1.904 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.627 0.057 0.292 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.502 0.149 -0.930 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.155 0.028 0.217 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.372 1.418 -0.418 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.812 1.963 -0.593 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.556 1.475 -1.851 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.657 0.436 -1.654 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.505 0.694 -0.421 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.630 0.798 0.817 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.648 1.956 0.696 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.342 -1.164 -0.768 0.00 0.00 +0.137 C BRANCH 14 15 ATOM 15 O LIG 1 -2.637 -0.988 -1.994 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -1.749 -0.626 -1.778 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.981 -2.518 -0.143 0.00 0.00 +0.064 C BRANCH 17 18 ATOM 18 C LIG 1 -3.102 -3.718 -1.092 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 O LIG 1 -2.735 -4.874 -0.332 0.00 0.00 -0.392 OA ATOM 20 H LIG 1 -2.407 -5.536 -0.965 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 22 ATOM 21 C LIG 1 -4.633 -5.167 -2.517 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -4.512 -3.912 -1.659 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 1.760 -0.366 0.474 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.007 0.246 -0.297 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 2.036 -1.707 0.286 0.00 0.00 +0.233 C ATOM 26 O LIG 1 1.466 -2.604 0.909 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.090 -2.004 -0.787 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 N LIG 1 3.803 -3.245 -0.389 0.00 0.00 -0.168 NA ATOM 29 H LIG 1 3.189 -3.940 0.039 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 S LIG 1 5.234 -3.069 0.439 0.00 0.00 +0.098 S ATOM 31 O LIG 1 6.069 -2.156 -0.302 0.00 0.00 -0.141 OA ATOM 32 O LIG 1 5.685 -4.386 0.816 0.00 0.00 -0.141 OA BRANCH 30 33 ATOM 33 N LIG 1 4.697 -2.283 1.828 0.00 0.00 -0.162 NA ATOM 34 C LIG 1 5.778 -1.500 2.515 0.00 0.00 +0.138 C ATOM 35 C LIG 1 5.367 -1.164 3.951 0.00 0.00 +0.177 C ATOM 36 O LIG 1 5.170 -2.326 4.769 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 4.760 -3.481 4.021 0.00 0.00 +0.177 C ATOM 38 C LIG 1 3.913 -3.119 2.799 0.00 0.00 +0.138 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 2.364 -2.219 -2.126 0.00 0.00 +0.065 C BRANCH 39 40 ATOM 40 C LIG 1 3.233 -1.885 -3.318 0.00 0.00 -0.045 A ATOM 41 C LIG 1 4.296 -2.722 -3.682 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.116 -2.395 -4.762 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.884 -1.228 -5.488 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.825 -0.393 -5.140 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.004 -0.717 -4.058 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 0.777 1.378 1.948 0.00 0.00 +0.032 C BRANCH 46 47 ATOM 47 C LIG 1 1.047 2.555 1.002 0.00 0.00 +0.004 C BRANCH 47 48 ATOM 48 C LIG 1 1.164 3.870 1.775 0.00 0.00 +0.019 C BRANCH 48 49 ATOM 49 C LIG 1 1.452 5.040 0.836 0.00 0.00 +0.103 C BRANCH 49 50 ATOM 50 N LIG 1 1.510 6.307 1.554 0.00 0.00 -0.327 N ATOM 51 H LIG 1 0.626 6.774 1.686 0.00 0.00 +0.148 HD BRANCH 50 52 ATOM 52 C LIG 1 2.594 6.848 2.180 0.00 0.00 +0.130 C ATOM 53 S LIG 1 4.129 6.196 2.244 0.00 0.00 -0.019 S BRANCH 52 54 ATOM 54 N LIG 1 2.389 8.043 2.800 0.00 0.00 -0.330 N ATOM 55 H LIG 1 3.223 8.431 3.228 0.00 0.00 +0.147 HD ATOM 56 C LIG 1 1.192 8.854 2.824 0.00 0.00 +0.127 C ENDBRANCH 52 54 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 24