REMARK Name = BDB052657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.777 0.105 -1.911 0.00 0.00 +0.039 C ATOM 2 C LIG 1 0.254 -1.008 -2.452 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -1.147 -1.419 -2.233 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -1.323 -2.620 -2.929 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -2.519 -3.311 -2.948 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -3.586 -2.771 -2.226 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -3.417 -1.566 -1.515 0.00 0.00 +0.109 A ATOM 8 N LIG 1 -0.145 -2.987 -3.567 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -0.013 -3.808 -4.139 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -2.197 -0.872 -1.516 0.00 0.00 +0.039 A ATOM 11 C LIG 1 0.866 -2.069 -3.336 0.00 0.00 +0.249 C ATOM 12 O LIG 1 2.001 -2.129 -3.771 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 2.688 1.727 -1.363 0.00 0.00 -0.012 A ATOM 14 C LIG 1 4.050 1.783 -1.792 0.00 0.00 +0.042 A ATOM 15 C LIG 1 5.143 2.701 -1.480 0.00 0.00 +0.165 C ATOM 16 C LIG 1 6.450 2.467 -2.238 0.00 0.00 +0.080 C ATOM 17 C LIG 1 6.687 0.986 -2.568 0.00 0.00 +0.014 C ATOM 18 C LIG 1 5.513 0.365 -3.340 0.00 0.00 +0.054 C ATOM 19 O LIG 1 5.018 3.643 -0.701 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 4.247 0.722 -2.648 0.00 0.00 +0.027 A ATOM 21 N LIG 1 3.074 0.034 -2.767 0.00 0.00 -0.358 N ATOM 22 H LIG 1 2.950 -0.797 -3.338 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 2.103 0.621 -1.988 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 2.031 2.694 -0.417 0.00 0.00 +0.039 C BRANCH 24 25 ATOM 25 C LIG 1 2.304 2.396 1.062 0.00 0.00 +0.020 C BRANCH 25 26 ATOM 26 C LIG 1 1.663 1.081 1.531 0.00 0.00 +0.084 C BRANCH 26 28 ATOM 27 C LIG 1 0.899 -0.261 3.377 0.00 0.00 +0.104 C ATOM 28 N LIG 1 1.699 0.906 2.995 0.00 0.00 -0.308 NA ATOM 29 C LIG 1 3.067 0.753 3.495 0.00 0.00 +0.104 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 30 ATOM 30 S LIG 1 -4.775 -0.884 -0.581 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -4.959 0.464 -1.077 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -5.851 -1.854 -0.599 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 N LIG 1 -4.117 -0.848 0.996 0.00 0.00 -0.202 N ATOM 34 C LIG 1 -4.902 -0.141 1.965 0.00 0.00 +0.054 A ATOM 35 C LIG 1 -5.225 -0.957 3.045 0.00 0.00 -0.023 A ATOM 36 C LIG 1 -5.959 -0.468 4.114 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.347 0.873 4.092 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.005 1.699 3.010 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -4.746 -2.351 2.822 0.00 0.00 +0.058 C ATOM 40 C LIG 1 -5.271 1.192 1.934 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -3.818 -2.191 1.608 0.00 0.00 +0.136 C ENDBRANCH 30 33 ENDBRANCH 7 30 TORSDOF 7