REMARK Name = BDB019982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.413 -0.201 1.347 0.00 0.00 +0.073 A ATOM 2 C LIG 1 -0.631 -1.442 0.743 0.00 0.00 +0.143 A ATOM 3 F LIG 1 0.388 -2.305 0.583 0.00 0.00 -0.204 F ATOM 4 C LIG 1 -1.901 -1.819 0.278 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -2.968 -0.921 0.440 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -2.776 0.336 1.036 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.493 0.686 1.483 0.00 0.00 +0.021 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -2.114 -3.123 -0.361 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -2.210 -3.297 -1.755 0.00 0.00 +0.151 A ATOM 10 N LIG 1 -2.425 -4.527 -2.321 0.00 0.00 -0.250 NA ATOM 11 C LIG 1 -2.530 -5.597 -1.508 0.00 0.00 +0.111 A ATOM 12 C LIG 1 -2.439 -5.520 -0.133 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -2.231 -4.270 0.442 0.00 0.00 +0.012 A BRANCH 9 14 ATOM 14 C LIG 1 -2.091 -2.099 -2.692 0.00 0.00 +0.435 C ATOM 15 F LIG 1 -3.145 -1.236 -2.577 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.971 -1.350 -2.466 0.00 0.00 -0.164 F ATOM 17 F LIG 1 -2.039 -2.430 -4.015 0.00 0.00 -0.164 F ENDBRANCH 9 14 ENDBRANCH 4 8 BRANCH 1 20 ATOM 18 N LIG 1 1.999 -0.558 1.541 0.00 0.00 -0.303 N ATOM 19 H LIG 1 1.873 -1.357 0.936 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 0.918 0.227 1.861 0.00 0.00 +0.247 C ATOM 21 O LIG 1 1.004 1.245 2.539 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 3.363 -0.183 1.888 0.00 0.00 +0.125 C BRANCH 22 26 ATOM 23 C LIG 1 3.893 1.718 -2.787 0.00 0.00 +0.044 C ATOM 24 C LIG 1 4.290 1.663 -1.343 0.00 0.00 -0.047 A ATOM 25 C LIG 1 3.653 0.784 -0.462 0.00 0.00 +0.028 A ATOM 26 C LIG 1 4.007 0.782 0.890 0.00 0.00 +0.062 A ATOM 27 N LIG 1 4.977 1.602 1.376 0.00 0.00 -0.258 NA ATOM 28 C LIG 1 5.565 2.457 0.512 0.00 0.00 +0.111 A ATOM 29 C LIG 1 5.257 2.528 -0.835 0.00 0.00 +0.023 A ENDBRANCH 22 26 BRANCH 22 30 ATOM 30 C LIG 1 4.258 -1.398 2.038 0.00 0.00 +0.015 C ATOM 31 C LIG 1 3.742 -2.748 2.489 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.249 -2.571 1.082 0.00 0.00 +0.006 C ENDBRANCH 22 30 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 6 33 ATOM 33 C LIG 1 -3.925 1.318 1.143 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -3.931 2.231 0.022 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -3.418 3.536 0.029 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -2.880 4.210 0.980 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -2.847 3.658 1.834 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -3.615 3.987 -1.280 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -3.108 5.248 -1.760 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -4.171 2.981 -2.051 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -4.374 1.918 -1.262 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8