REMARK Name = BDB062719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.037 0.188 1.920 0.00 0.00 -0.293 N ATOM 2 C LIG 1 1.211 1.225 1.497 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.468 2.413 1.671 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.057 0.845 0.803 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.807 1.856 0.183 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.014 1.560 -0.460 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.463 0.233 -0.463 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.727 -0.785 0.164 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.504 -0.489 0.790 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.313 -1.528 1.518 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.793 -1.172 1.461 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.270 -2.125 0.135 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -2.045 -3.200 -0.771 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -2.784 -4.275 -0.421 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -3.467 -3.874 0.666 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -4.384 -4.787 1.306 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -3.196 -2.592 1.039 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -1.121 -3.181 -1.956 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -1.456 -2.202 -2.842 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -1.103 -4.346 -2.657 0.00 0.00 -0.164 F ATOM 21 F LIG 1 0.167 -2.935 -1.584 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 3.357 0.509 2.452 0.00 0.00 +0.143 C BRANCH 22 27 ATOM 23 C LIG 1 5.588 1.336 -0.536 0.00 0.00 +0.124 A ATOM 24 C LIG 1 6.440 0.228 -0.561 0.00 0.00 +0.091 A ATOM 25 C LIG 1 6.301 -0.786 0.391 0.00 0.00 +0.124 A ATOM 26 C LIG 1 5.307 -0.686 1.368 0.00 0.00 +0.051 A ATOM 27 C LIG 1 4.445 0.417 1.409 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.597 1.423 0.446 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 6.611 2.371 -2.421 0.00 0.00 +0.277 C ATOM 30 O LIG 1 5.615 2.391 -1.407 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 7.063 -1.920 0.477 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 8.102 -2.076 -0.482 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 6 33 ATOM 33 C LIG 1 -2.830 2.652 -1.106 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -3.930 3.075 -0.257 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -5.267 2.850 -0.466 0.00 0.00 +0.113 A ATOM 36 N LIG 1 -5.994 3.407 0.480 0.00 0.00 -0.240 NA ATOM 37 C LIG 1 -5.102 4.018 1.319 0.00 0.00 +0.130 A ATOM 38 C LIG 1 -3.814 3.836 0.878 0.00 0.00 +0.107 A BRANCH 35 39 ATOM 39 C LIG 1 -5.895 2.062 -1.656 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -7.308 1.552 -1.532 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -6.160 0.588 -1.490 0.00 0.00 +0.012 C ENDBRANCH 35 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9