REMARK Name = BDB063352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.991 -0.750 1.405 0.00 0.00 -0.218 N ATOM 2 C LIG 1 1.931 -1.967 0.752 0.00 0.00 +0.073 A ATOM 3 C LIG 1 0.693 -1.988 0.085 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.364 -3.119 -0.694 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.261 -4.181 -0.768 0.00 0.00 +0.124 A ATOM 6 C LIG 1 2.474 -4.154 -0.101 0.00 0.00 +0.040 A ATOM 7 F LIG 1 0.942 -5.253 -1.506 0.00 0.00 -0.205 F ATOM 8 C LIG 1 0.037 -0.743 0.356 0.00 0.00 +0.014 A ATOM 9 C LIG 1 2.834 -3.045 0.669 0.00 0.00 +0.031 A ATOM 10 C LIG 1 0.871 -0.000 1.162 0.00 0.00 +0.121 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.230 -0.274 -0.132 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -1.401 1.014 -0.720 0.00 0.00 +0.173 A ATOM 13 N LIG 1 -2.663 1.354 -1.143 0.00 0.00 -0.253 N ATOM 14 C LIG 1 -2.541 2.602 -1.682 0.00 0.00 +0.232 A ATOM 15 N LIG 1 -1.297 3.014 -1.581 0.00 0.00 -0.137 NA ATOM 16 C LIG 1 -3.777 0.512 -1.016 0.00 0.00 +0.203 A ATOM 17 N LIG 1 -3.614 -0.670 -0.484 0.00 0.00 -0.223 NA ATOM 18 N LIG 1 -0.575 2.010 -0.975 0.00 0.00 -0.129 NA ATOM 19 C LIG 1 -2.351 -1.026 -0.053 0.00 0.00 +0.126 A BRANCH 16 20 ATOM 20 N LIG 1 -5.006 0.955 -1.463 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -5.146 1.960 -1.492 0.00 0.00 +0.149 HD BRANCH 20 22 ATOM 22 C LIG 1 -6.234 0.288 -1.045 0.00 0.00 +0.178 C BRANCH 22 23 ATOM 23 C LIG 1 -6.711 0.722 0.295 0.00 0.00 +0.122 A ATOM 24 O LIG 1 -7.210 1.990 0.381 0.00 0.00 -0.466 OA ATOM 25 C LIG 1 -7.568 2.185 1.677 0.00 0.00 +0.195 A ATOM 26 C LIG 1 -7.298 1.064 2.426 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -6.739 0.117 1.535 0.00 0.00 +0.046 A ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 8 11 BRANCH 1 28 ATOM 28 S LIG 1 3.371 -0.118 2.184 0.00 0.00 +0.084 S ATOM 29 O LIG 1 3.967 -1.234 2.895 0.00 0.00 -0.148 OA ATOM 30 O LIG 1 2.937 1.082 2.873 0.00 0.00 -0.148 OA BRANCH 28 35 ATOM 31 C LIG 1 6.983 1.519 -2.404 0.00 0.00 +0.044 C ATOM 32 C LIG 1 6.081 1.097 -1.281 0.00 0.00 -0.050 A ATOM 33 C LIG 1 4.830 1.705 -1.114 0.00 0.00 +0.005 A ATOM 34 C LIG 1 4.000 1.339 -0.053 0.00 0.00 +0.029 A ATOM 35 C LIG 1 4.428 0.359 0.847 0.00 0.00 +0.111 A ATOM 36 C LIG 1 5.684 -0.236 0.709 0.00 0.00 +0.029 A ATOM 37 C LIG 1 6.507 0.136 -0.354 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 1 28 TORSDOF 6