REMARK Name = BDB020087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.536 -1.509 -0.169 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.560 -2.329 0.315 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.905 -1.963 0.162 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -3.196 -0.760 -0.504 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.179 0.089 -0.976 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.843 -0.295 -0.798 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.977 -2.827 0.681 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -4.910 -2.418 1.651 0.00 0.00 -0.022 A ATOM 9 C LIG 1 -4.897 -1.049 2.269 0.00 0.00 +0.046 C ATOM 10 C LIG 1 -5.904 -3.332 2.031 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -5.920 -4.599 1.471 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -6.857 -5.486 1.829 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -4.954 -4.929 0.544 0.00 0.00 +0.149 A ATOM 14 N LIG 1 -3.986 -4.075 0.137 0.00 0.00 -0.252 NA ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.737 -1.652 -0.989 0.00 0.00 -0.304 N ATOM 16 H LIG 1 1.391 -1.261 -1.851 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.873 -1.927 0.045 0.00 0.00 +0.245 C ATOM 18 O LIG 1 1.193 -2.493 1.082 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.167 -1.869 -0.880 0.00 0.00 +0.107 C BRANCH 19 22 ATOM 20 C LIG 1 5.682 0.452 0.829 0.00 0.00 +0.124 A ATOM 21 C LIG 1 4.986 -0.688 0.417 0.00 0.00 +0.051 A ATOM 22 C LIG 1 3.888 -0.600 -0.454 0.00 0.00 -0.020 A ATOM 23 C LIG 1 3.508 0.673 -0.903 0.00 0.00 +0.051 A ATOM 24 C LIG 1 4.193 1.823 -0.498 0.00 0.00 +0.124 A ATOM 25 C LIG 1 5.282 1.710 0.369 0.00 0.00 +0.091 A BRANCH 20 27 ATOM 26 C LIG 1 7.442 1.322 2.177 0.00 0.00 +0.277 C ATOM 27 O LIG 1 6.729 0.200 1.673 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 24 28 ATOM 28 O LIG 1 3.697 2.987 -1.022 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 4.352 4.193 -0.650 0.00 0.00 +0.277 C ENDBRANCH 24 28 ENDBRANCH 19 22 BRANCH 19 30 ATOM 30 C LIG 1 3.646 -2.463 -2.185 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.746 -1.679 -3.475 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.996 -2.189 -2.810 0.00 0.00 +0.006 C ENDBRANCH 19 30 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 33 ATOM 33 C LIG 1 -2.525 1.415 -1.617 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -2.989 2.366 -0.628 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -4.329 2.608 -0.295 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -5.408 2.158 -0.827 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -5.182 1.559 -1.619 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -4.258 3.477 0.797 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -5.416 3.904 1.541 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -2.935 3.707 1.137 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -2.163 3.038 0.271 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9