REMARK Name = BDB037189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.477 1.308 1.063 0.00 0.00 +0.281 C ATOM 2 N LIG 1 0.911 1.706 -0.208 0.00 0.00 -0.180 N ATOM 3 H LIG 1 0.397 1.366 -1.018 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 1.041 1.585 2.108 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -2.344 -0.586 -0.299 0.00 0.00 +0.220 A ATOM 6 C LIG 1 -3.008 -1.085 0.820 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -2.496 -0.752 2.083 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -1.353 0.034 2.184 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -0.760 0.468 1.009 0.00 0.00 +0.131 A ATOM 10 N LIG 1 -1.227 0.172 -0.238 0.00 0.00 -0.208 NA BRANCH 5 12 ATOM 11 C LIG 1 -2.188 -0.287 -2.625 0.00 0.00 +0.279 C ATOM 12 O LIG 1 -2.865 -0.907 -1.536 0.00 0.00 -0.479 OA ENDBRANCH 5 12 BRANCH 6 13 ATOM 13 C LIG 1 -4.260 -1.910 0.700 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 -5.449 -1.079 0.808 0.00 0.00 -0.267 N ATOM 15 N LIG 1 -6.006 -0.855 2.017 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -7.058 -0.080 1.741 0.00 0.00 +0.134 A ATOM 17 C LIG 1 -7.184 0.184 0.365 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -6.130 -0.481 -0.216 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 S LIG 1 2.255 2.603 -0.543 0.00 0.00 +0.075 S ATOM 20 O LIG 1 2.200 3.830 0.220 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 2.361 2.641 -1.988 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 3.575 1.591 0.070 0.00 0.00 +0.112 A ATOM 23 C LIG 1 3.986 0.446 -0.604 0.00 0.00 -0.018 A ATOM 24 C LIG 1 3.485 -0.146 -1.886 0.00 0.00 +0.038 C ATOM 25 C LIG 1 4.066 -1.565 -1.817 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.366 -1.465 -1.012 0.00 0.00 +0.036 C ATOM 27 C LIG 1 5.058 -0.312 -0.109 0.00 0.00 -0.042 A ATOM 28 C LIG 1 5.728 0.053 1.048 0.00 0.00 +0.004 A ATOM 29 C LIG 1 5.308 1.196 1.730 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.240 1.965 1.245 0.00 0.00 +0.029 A ENDBRANCH 19 22 ENDBRANCH 2 19 TORSDOF 6