REMARK Name = BDB010530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.828 -2.463 0.556 0.00 0.00 +0.101 A ATOM 2 C LIG 1 -0.513 -2.026 0.430 0.00 0.00 +0.115 A ATOM 3 C LIG 1 0.464 -2.949 0.090 0.00 0.00 +0.183 A ATOM 4 N LIG 1 1.696 -2.383 0.052 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.536 -1.108 0.372 0.00 0.00 +0.162 A ATOM 6 N LIG 1 0.236 -4.247 -0.160 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.051 -4.575 -0.043 0.00 0.00 +0.241 A ATOM 8 N LIG 1 0.177 -0.830 0.525 0.00 0.00 -0.319 N ATOM 9 N LIG 1 -2.088 -3.767 0.296 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -4.350 -0.062 4.153 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.206 -0.473 2.717 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.107 -1.244 2.309 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -2.968 -1.662 0.974 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.979 -1.328 0.059 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -5.082 -0.574 0.460 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.195 -0.149 1.783 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 5 17 ATOM 17 C LIG 1 2.660 -0.163 0.499 0.00 0.00 +0.106 A ATOM 18 N LIG 1 2.415 1.008 1.129 0.00 0.00 -0.252 NA ATOM 19 C LIG 1 3.451 1.866 1.259 0.00 0.00 +0.112 A ATOM 20 C LIG 1 4.729 1.616 0.786 0.00 0.00 +0.023 A ATOM 21 C LIG 1 4.981 0.406 0.137 0.00 0.00 -0.041 A ATOM 22 C LIG 1 3.920 -0.498 0.005 0.00 0.00 +0.035 A BRANCH 21 23 ATOM 23 C LIG 1 6.375 0.091 -0.374 0.00 0.00 +0.013 C ATOM 24 C LIG 1 7.034 -0.997 0.479 0.00 0.00 +0.012 C ATOM 25 C LIG 1 6.376 -0.304 -1.853 0.00 0.00 +0.012 C ENDBRANCH 21 23 ENDBRANCH 5 17 BRANCH 7 26 ATOM 26 C LIG 1 -1.442 -6.007 -0.299 0.00 0.00 +0.375 C ATOM 27 O LIG 1 -0.697 -6.917 -0.615 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 -2.787 -6.170 -0.130 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 -3.192 -5.309 0.132 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 -0.402 0.495 0.694 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 -0.304 1.400 -0.554 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -0.539 2.867 -0.139 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -0.966 3.719 -1.327 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -2.326 3.262 -1.881 0.00 0.00 -0.014 C ATOM 35 C LIG 1 -2.463 3.670 -3.348 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -2.561 1.752 -1.691 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.258 0.960 -1.686 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7