REMARK Name = BDB032100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.065 0.914 -3.229 0.00 0.00 +0.274 C ATOM 2 F LIG 1 -0.018 1.707 -3.599 0.00 0.00 -0.200 F ATOM 3 F LIG 1 -1.983 1.072 -4.237 0.00 0.00 -0.200 F ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -3.524 1.168 -0.296 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -2.947 0.842 -1.536 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.666 1.300 -1.895 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -0.965 2.113 -0.998 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -1.519 2.445 0.237 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -2.787 1.973 0.585 0.00 0.00 +0.008 A BRANCH 4 13 ATOM 10 C LIG 1 -7.439 -0.287 0.749 0.00 0.00 +0.124 A ATOM 11 C LIG 1 -6.343 -0.543 1.594 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -5.068 -0.065 1.239 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -4.862 0.676 0.066 0.00 0.00 -0.017 A ATOM 14 C LIG 1 -5.971 0.928 -0.752 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -7.244 0.452 -0.417 0.00 0.00 +0.046 A BRANCH 10 16 ATOM 16 O LIG 1 -8.630 -0.835 1.152 0.00 0.00 -0.492 OA BRANCH 16 18 ATOM 17 C LIG 1 -10.354 0.872 0.928 0.00 0.00 +0.048 C ATOM 18 C LIG 1 -9.830 -0.475 0.461 0.00 0.00 +0.225 C ENDBRANCH 16 18 ENDBRANCH 10 16 BRANCH 11 19 ATOM 19 C LIG 1 -6.499 -1.339 2.871 0.00 0.00 +0.159 C BRANCH 19 20 ATOM 20 C LIG 1 -6.505 -2.835 2.654 0.00 0.00 +0.309 C ATOM 21 O LIG 1 -5.646 -3.588 3.092 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 -7.571 -3.289 1.954 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -8.146 -2.553 1.649 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 4 13 ENDBRANCH 1 6 BRANCH 1 24 ATOM 24 C LIG 1 -0.608 -0.550 -3.297 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 0.460 -0.960 -2.284 0.00 0.00 +0.082 C BRANCH 25 26 ATOM 26 C LIG 1 1.761 -0.233 -2.478 0.00 0.00 +0.134 A ATOM 27 N LIG 1 2.648 -0.557 -3.437 0.00 0.00 -0.280 N ATOM 28 C LIG 1 3.705 0.309 -3.274 0.00 0.00 +0.347 A ATOM 29 O LIG 1 4.760 0.310 -3.890 0.00 0.00 -0.245 OA ATOM 30 N LIG 1 3.326 1.157 -2.236 0.00 0.00 -0.209 N ATOM 31 N LIG 1 2.105 0.776 -1.731 0.00 0.00 -0.153 NA BRANCH 27 32 ATOM 32 C LIG 1 2.682 -1.692 -4.340 0.00 0.00 +0.125 C ATOM 33 C LIG 1 3.381 -2.888 -3.711 0.00 0.00 +0.027 C ENDBRANCH 27 32 BRANCH 30 34 ATOM 34 C LIG 1 4.169 2.143 -1.607 0.00 0.00 +0.184 C BRANCH 34 35 ATOM 35 C LIG 1 4.979 1.559 -0.476 0.00 0.00 -0.026 A ATOM 36 C LIG 1 6.273 1.076 -0.697 0.00 0.00 +0.006 A ATOM 37 C LIG 1 7.018 0.518 0.349 0.00 0.00 +0.004 A ATOM 38 C LIG 1 6.492 0.415 1.647 0.00 0.00 -0.042 A ATOM 39 C LIG 1 5.182 0.890 1.849 0.00 0.00 +0.004 A ATOM 40 C LIG 1 4.436 1.449 0.807 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 7.281 -0.198 2.817 0.00 0.00 -0.013 C ATOM 42 C LIG 1 6.537 -1.443 3.345 0.00 0.00 +0.015 C ATOM 43 C LIG 1 8.712 -0.644 2.441 0.00 0.00 +0.015 C ATOM 44 C LIG 1 7.412 0.836 3.957 0.00 0.00 +0.015 C ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 14