REMARK Name = BDB006295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.708 -0.051 -0.715 0.00 0.00 +0.149 C ATOM 2 N LIG 1 -2.075 1.381 -0.475 0.00 0.00 -0.253 N ATOM 3 C LIG 1 -0.935 2.160 -0.100 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -0.867 3.345 0.183 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.172 1.230 -0.134 0.00 0.00 +0.154 A ATOM 6 N LIG 1 1.482 1.323 0.035 0.00 0.00 -0.161 NA ATOM 7 N LIG 1 1.932 0.046 -0.171 0.00 0.00 -0.229 N ATOM 8 C LIG 1 0.891 -0.814 -0.579 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.245 -0.040 -0.478 0.00 0.00 +0.032 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.371 1.880 -0.643 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.731 3.138 -0.320 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.025 3.619 -0.472 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -5.298 4.994 -0.075 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.069 2.834 -0.965 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.226 3.228 -1.085 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.676 1.443 -1.351 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.882 0.404 -2.009 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.412 1.023 -1.196 0.00 0.00 +0.050 A ENDBRANCH 2 10 BRANCH 1 23 ATOM 19 C LIG 1 -3.325 -2.912 2.071 0.00 0.00 +0.129 A ATOM 20 C LIG 1 -3.222 -3.234 0.723 0.00 0.00 +0.080 A ATOM 21 C LIG 1 -2.697 -2.286 -0.147 0.00 0.00 +0.132 A ATOM 22 F LIG 1 -2.597 -2.595 -1.447 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -2.274 -1.024 0.296 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -2.393 -0.728 1.668 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -2.918 -1.671 2.555 0.00 0.00 +0.042 A BRANCH 19 27 ATOM 26 C LIG 1 -4.278 -4.641 3.698 0.00 0.00 +0.135 C ATOM 27 N LIG 1 -3.843 -3.849 2.954 0.00 0.00 -0.350 NA ENDBRANCH 19 27 ENDBRANCH 1 23 BRANCH 7 28 ATOM 28 C LIG 1 3.266 -0.249 0.144 0.00 0.00 +0.145 A ATOM 29 C LIG 1 4.322 0.543 -0.257 0.00 0.00 +0.247 A ATOM 30 N LIG 1 5.603 0.283 0.079 0.00 0.00 -0.158 NA ATOM 31 C LIG 1 5.806 -0.785 0.865 0.00 0.00 +0.321 A ATOM 32 N LIG 1 4.849 -1.600 1.329 0.00 0.00 -0.201 NA ATOM 33 C LIG 1 3.587 -1.300 0.967 0.00 0.00 +0.149 A BRANCH 29 34 ATOM 34 O LIG 1 4.084 1.565 -1.153 0.00 0.00 -0.478 OA ATOM 35 C LIG 1 5.158 2.493 -1.255 0.00 0.00 +0.279 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 O LIG 1 7.084 -1.124 1.251 0.00 0.00 -0.466 OA ATOM 37 C LIG 1 8.070 -0.221 0.771 0.00 0.00 +0.280 C ENDBRANCH 31 36 ENDBRANCH 7 28 BRANCH 8 38 ATOM 38 C LIG 1 1.003 -2.202 -1.165 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.957 -3.317 -0.126 0.00 0.00 +0.014 C ATOM 40 C LIG 1 2.165 -2.374 -2.141 0.00 0.00 +0.014 C ENDBRANCH 8 38 TORSDOF 7