REMARK Name = BDB016813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.288 -0.525 0.986 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -1.813 -1.154 -0.170 0.00 0.00 -0.317 N ATOM 3 C LIG 1 -0.480 -0.891 -0.200 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.687 -1.158 -0.968 0.00 0.00 +0.270 C ATOM 5 N LIG 1 1.756 -0.544 -0.242 0.00 0.00 -0.252 N ATOM 6 C LIG 1 1.241 0.170 0.983 0.00 0.00 +0.163 C ATOM 7 O LIG 1 0.712 -1.798 -2.005 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.198 -0.157 0.900 0.00 0.00 +0.097 A ATOM 9 N LIG 1 -1.288 0.027 1.676 0.00 0.00 -0.229 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.119 -0.616 -0.544 0.00 0.00 +0.054 A ATOM 11 C LIG 1 4.065 -0.069 0.247 0.00 0.00 +0.112 A ATOM 12 N LIG 1 5.420 -0.132 -0.041 0.00 0.00 -0.316 N ATOM 13 C LIG 1 6.352 0.502 0.880 0.00 0.00 +0.152 C ATOM 14 C LIG 1 5.916 -0.771 -1.173 0.00 0.00 +0.254 A ATOM 15 O LIG 1 7.109 -0.850 -1.456 0.00 0.00 -0.267 OA ATOM 16 C LIG 1 4.889 -1.382 -2.069 0.00 0.00 +0.016 A ATOM 17 C LIG 1 5.392 -2.067 -3.299 0.00 0.00 +0.049 C ATOM 18 C LIG 1 3.587 -1.290 -1.745 0.00 0.00 +0.033 A ENDBRANCH 5 10 BRANCH 6 19 ATOM 19 C LIG 1 1.319 1.686 0.943 0.00 0.00 -0.021 A ATOM 20 C LIG 1 1.299 2.401 2.155 0.00 0.00 +0.007 A ATOM 21 C LIG 1 1.370 3.797 2.167 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.458 4.495 0.967 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 1.548 6.213 0.981 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 1.469 3.811 -0.245 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.396 2.415 -0.259 0.00 0.00 +0.007 A ENDBRANCH 6 19 BRANCH 1 27 ATOM 26 C LIG 1 -4.624 0.378 0.903 0.00 0.00 +0.225 A ATOM 27 C LIG 1 -3.675 -0.495 1.437 0.00 0.00 +0.079 A ATOM 28 C LIG 1 -4.077 -1.319 2.493 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -5.394 -1.280 2.939 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -6.269 -0.406 2.318 0.00 0.00 +0.114 A ATOM 31 N LIG 1 -5.917 0.421 1.310 0.00 0.00 -0.221 NA BRANCH 26 33 ATOM 32 C LIG 1 -5.210 2.180 -0.479 0.00 0.00 +0.279 C ATOM 33 O LIG 1 -4.217 1.231 -0.107 0.00 0.00 -0.479 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 -2.507 -1.992 -1.142 0.00 0.00 +0.083 C ATOM 35 C LIG 1 -3.355 -1.190 -2.126 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -3.299 -3.141 -0.516 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5