REMARK Name = BDB022133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.108 0.604 0.726 0.00 0.00 +0.078 A ATOM 2 C LIG 1 1.457 0.558 0.427 0.00 0.00 +0.063 A ATOM 3 N LIG 1 2.120 1.308 1.391 0.00 0.00 -0.201 N ATOM 4 N LIG 1 1.223 1.923 2.226 0.00 0.00 -0.171 NA ATOM 5 C LIG 1 0.038 1.446 1.850 0.00 0.00 +0.148 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.542 1.464 1.578 0.00 0.00 +0.252 A ATOM 7 N LIG 1 4.380 0.746 0.801 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 5.707 0.907 0.998 0.00 0.00 +0.083 A ATOM 9 C LIG 1 6.215 1.756 1.958 0.00 0.00 +0.049 A ATOM 10 C LIG 1 5.290 2.440 2.707 0.00 0.00 +0.117 A ATOM 11 N LIG 1 3.964 2.314 2.541 0.00 0.00 -0.219 NA BRANCH 8 12 ATOM 12 C LIG 1 6.543 0.080 0.111 0.00 0.00 +0.038 A ATOM 13 S LIG 1 8.186 0.474 -0.211 0.00 0.00 -0.095 S ATOM 14 C LIG 1 8.391 -0.866 -1.249 0.00 0.00 +0.046 A ATOM 15 C LIG 1 7.239 -1.607 -1.365 0.00 0.00 +0.008 A ATOM 16 C LIG 1 6.178 -1.062 -0.586 0.00 0.00 +0.017 A ENDBRANCH 8 12 ENDBRANCH 3 6 BRANCH 1 18 ATOM 17 N LIG 1 -2.041 0.627 -0.431 0.00 0.00 -0.299 N ATOM 18 C LIG 1 -0.965 -0.115 0.066 0.00 0.00 +0.250 C ATOM 19 O LIG 1 -0.922 -1.340 -0.027 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 -2.144 2.079 -0.389 0.00 0.00 +0.132 C BRANCH 17 21 ATOM 21 C LIG 1 -3.229 -0.110 -0.872 0.00 0.00 +0.123 C BRANCH 21 22 ATOM 22 C LIG 1 -4.138 -0.507 0.307 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 -5.384 -1.141 -0.175 0.00 0.00 -0.301 NA BRANCH 23 25 ATOM 24 C LIG 1 -4.327 -3.367 -0.661 0.00 0.00 +0.020 C ATOM 25 C LIG 1 -5.400 -2.592 0.097 0.00 0.00 +0.081 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -6.580 -0.512 0.410 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -6.838 0.877 -0.170 0.00 0.00 +0.020 C ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 2 28 ATOM 28 C LIG 1 2.086 -0.230 -0.761 0.00 0.00 +0.039 C ATOM 29 C LIG 1 2.785 0.535 -1.857 0.00 0.00 +0.010 C ATOM 30 C LIG 1 1.472 -0.126 -2.136 0.00 0.00 +0.010 C ENDBRANCH 2 28 TORSDOF 9