REMARK Name = BDB041149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.760 -0.179 -0.535 0.00 0.00 +0.169 A ATOM 2 N LIG 1 -2.479 -0.193 -0.111 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -1.957 0.969 0.321 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -2.696 2.146 0.299 0.00 0.00 +0.178 A ATOM 5 C LIG 1 -4.004 2.050 -0.119 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.564 0.901 -0.540 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.760 -1.667 -2.262 0.00 0.00 +0.229 A ATOM 8 C LIG 1 -4.332 -1.444 -0.961 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -4.488 -2.522 -0.088 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -5.014 -3.705 -0.506 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 -5.392 -3.793 -1.786 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -5.293 -2.827 -2.699 0.00 0.00 -0.201 NA BRANCH 9 13 ATOM 13 C LIG 1 -4.081 -2.441 1.375 0.00 0.00 +0.039 C ATOM 14 C LIG 1 -4.869 -1.573 2.331 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -4.951 -3.065 2.444 0.00 0.00 +0.010 C ENDBRANCH 9 13 BRANCH 7 17 ATOM 16 C LIG 1 -5.130 -0.924 -4.465 0.00 0.00 +0.279 C ATOM 17 O LIG 1 -4.591 -0.642 -3.178 0.00 0.00 -0.479 OA ENDBRANCH 7 17 ENDBRANCH 1 8 BRANCH 3 18 ATOM 18 N LIG 1 -0.611 1.024 0.738 0.00 0.00 -0.326 N ATOM 19 H LIG 1 -0.558 1.624 1.559 0.00 0.00 +0.148 HD BRANCH 18 20 ATOM 20 C LIG 1 0.037 -0.270 0.918 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 C LIG 1 1.486 -0.067 1.399 0.00 0.00 +0.009 C ATOM 22 C LIG 1 2.369 0.619 0.336 0.00 0.00 +0.024 C ATOM 23 C LIG 1 3.195 -0.397 -0.446 0.00 0.00 +0.108 C ATOM 24 N LIG 1 4.115 -1.141 0.443 0.00 0.00 -0.301 N ATOM 25 C LIG 1 3.605 -1.387 1.807 0.00 0.00 +0.108 C ATOM 26 C LIG 1 2.080 -1.420 1.829 0.00 0.00 +0.024 C BRANCH 24 27 ATOM 27 C LIG 1 5.415 -0.733 0.390 0.00 0.00 +0.198 A ATOM 28 N LIG 1 6.463 -1.597 0.604 0.00 0.00 -0.321 N ATOM 29 C LIG 1 6.382 -3.020 0.819 0.00 0.00 +0.151 C ATOM 30 C LIG 1 7.628 -0.886 0.500 0.00 0.00 +0.120 A ATOM 31 C LIG 1 7.249 0.407 0.185 0.00 0.00 +0.163 A ATOM 32 N LIG 1 5.864 0.470 0.112 0.00 0.00 -0.210 NA BRANCH 31 33 ATOM 33 C LIG 1 8.118 1.605 -0.052 0.00 0.00 +0.436 C ATOM 34 F LIG 1 7.707 2.358 -1.106 0.00 0.00 -0.164 F ATOM 35 F LIG 1 9.408 1.251 -0.313 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.161 2.428 1.030 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 4 37 ATOM 37 O LIG 1 -2.173 3.323 0.755 0.00 0.00 -0.484 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.821 4.200 -0.330 0.00 0.00 +0.168 C ATOM 39 C LIG 1 -2.613 5.493 -0.161 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -0.323 4.478 -0.249 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 10