REMARK Name = BDB054914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.909 2.025 -2.316 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.026 0.946 -1.801 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -0.375 -0.365 -1.542 0.00 0.00 +0.097 A ATOM 4 S LIG 1 1.003 -1.250 -1.050 0.00 0.00 -0.062 S ATOM 5 C LIG 1 1.956 0.184 -1.119 0.00 0.00 +0.109 A ATOM 6 N LIG 1 1.296 1.256 -1.515 0.00 0.00 -0.243 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.643 -1.021 -1.748 0.00 0.00 +0.255 C ATOM 8 N LIG 1 -2.359 -1.405 -0.626 0.00 0.00 -0.293 N ATOM 9 C LIG 1 -2.080 -1.126 0.783 0.00 0.00 +0.077 C ATOM 10 C LIG 1 -2.569 0.274 1.190 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -4.088 0.524 0.951 0.00 0.00 -0.033 C ATOM 12 C LIG 1 -4.940 -0.781 1.034 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -4.209 -2.100 0.672 0.00 0.00 -0.014 C ATOM 14 C LIG 1 -5.122 -3.300 0.908 0.00 0.00 +0.013 C ATOM 15 C LIG 1 -4.597 1.512 2.026 0.00 0.00 +0.011 C ATOM 16 C LIG 1 -4.308 1.224 -0.409 0.00 0.00 +0.011 C ATOM 17 C LIG 1 -2.921 -2.178 1.500 0.00 0.00 +0.030 C ATOM 18 C LIG 1 -3.640 -2.088 -0.758 0.00 0.00 +0.115 C ATOM 19 O LIG 1 -2.093 -1.211 -2.878 0.00 0.00 -0.269 OA ENDBRANCH 3 7 BRANCH 5 20 ATOM 20 C LIG 1 3.393 0.197 -0.779 0.00 0.00 +0.009 A ATOM 21 C LIG 1 4.143 1.349 -1.074 0.00 0.00 +0.045 A ATOM 22 C LIG 1 5.511 1.415 -0.763 0.00 0.00 +0.151 A ATOM 23 C LIG 1 6.160 0.348 -0.145 0.00 0.00 +0.118 A ATOM 24 C LIG 1 5.425 -0.808 0.143 0.00 0.00 +0.030 A ATOM 25 C LIG 1 4.058 -0.877 -0.164 0.00 0.00 +0.012 A BRANCH 23 26 ATOM 26 S LIG 1 7.910 0.327 0.156 0.00 0.00 -0.004 S ATOM 27 O LIG 1 8.291 -1.069 0.271 0.00 0.00 -0.170 OA ATOM 28 O LIG 1 8.535 1.162 -0.847 0.00 0.00 -0.170 OA ATOM 29 C LIG 1 8.115 1.060 1.758 0.00 0.00 +0.200 C ENDBRANCH 23 26 BRANCH 22 30 ATOM 30 N LIG 1 6.183 2.668 -1.043 0.00 0.00 +0.058 N ATOM 31 O LIG 1 6.192 3.057 -2.216 0.00 0.00 -0.126 OA ATOM 32 O LIG 1 6.623 3.285 -0.064 0.00 0.00 -0.126 OA ENDBRANCH 22 30 ENDBRANCH 5 20 TORSDOF 4