REMARK Name = BDB016011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.562 -0.730 0.233 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.308 -1.215 0.349 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 0.258 -1.255 1.572 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.428 -0.798 2.697 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.707 -0.323 2.474 0.00 0.00 +0.125 A ATOM 6 N LIG 1 -2.297 -0.282 1.265 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.095 -0.276 -2.589 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -3.508 -0.319 -1.312 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -2.162 -0.692 -1.116 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -1.415 -1.025 -2.261 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -1.982 -0.989 -3.537 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.315 -0.619 -3.699 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 -8.535 1.862 -1.971 0.00 0.00 +0.172 C ATOM 14 N LIG 1 -7.441 1.069 -2.475 0.00 0.00 -0.274 N ATOM 15 N LIG 1 -7.616 0.330 -3.585 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -6.425 -0.251 -3.761 0.00 0.00 +0.142 A ATOM 17 C LIG 1 -5.485 0.107 -2.765 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -6.186 0.972 -1.948 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 0.115 -0.814 4.035 0.00 0.00 +0.024 A ATOM 20 C LIG 1 0.385 0.312 4.784 0.00 0.00 +0.116 A ATOM 21 N LIG 1 0.882 -0.138 5.973 0.00 0.00 -0.274 N ATOM 22 C LIG 1 1.327 0.662 7.088 0.00 0.00 +0.172 C ATOM 23 N LIG 1 0.935 -1.481 6.058 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 0.461 -1.890 4.878 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 1.592 -1.692 1.687 0.00 0.00 -0.328 N ATOM 26 H LIG 1 1.677 -2.342 2.461 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 2.232 -2.199 0.481 0.00 0.00 +0.107 C BRANCH 27 28 ATOM 28 C LIG 1 2.775 -1.062 -0.328 0.00 0.00 +0.015 C ATOM 29 C LIG 1 3.938 -0.245 0.193 0.00 0.00 +0.014 C ATOM 30 C LIG 1 4.142 1.170 -0.247 0.00 0.00 +0.113 C ATOM 31 N LIG 1 4.325 1.085 -1.710 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 4.496 -0.309 -2.164 0.00 0.00 +0.113 C ATOM 33 C LIG 1 4.143 -1.147 -0.974 0.00 0.00 +0.014 C BRANCH 31 34 ATOM 34 S LIG 1 5.094 2.320 -2.522 0.00 0.00 +0.029 S ATOM 35 O LIG 1 5.002 2.043 -3.940 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 4.632 3.574 -1.967 0.00 0.00 -0.158 OA ATOM 37 C LIG 1 6.801 2.120 -2.047 0.00 0.00 +0.215 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 7