REMARK Name = BDB040676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.408 -1.012 -2.320 0.00 0.00 -0.215 N ATOM 2 C LIG 1 -0.396 -1.769 -1.797 0.00 0.00 +0.252 C ATOM 3 O LIG 1 -0.494 -2.624 -0.927 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 0.902 -1.349 -2.497 0.00 0.00 +0.141 C ATOM 5 C LIG 1 1.907 -0.729 -1.567 0.00 0.00 -0.009 A ATOM 6 C LIG 1 2.933 -1.643 -1.297 0.00 0.00 -0.008 A ATOM 7 C LIG 1 3.986 -1.318 -0.455 0.00 0.00 +0.015 A ATOM 8 C LIG 1 4.014 -0.046 0.138 0.00 0.00 -0.015 A ATOM 9 C LIG 1 2.966 0.861 -0.128 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.664 -2.951 -1.977 0.00 0.00 +0.199 C ATOM 11 F LIG 1 3.756 -3.522 -2.544 0.00 0.00 -0.240 F ATOM 12 C LIG 1 1.906 0.524 -0.978 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.679 -2.535 -3.076 0.00 0.00 +0.082 C ATOM 14 N LIG 1 0.396 -0.447 -3.494 0.00 0.00 -0.281 N ATOM 15 H LIG 1 0.962 0.205 -4.021 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -0.938 -0.177 -3.286 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -1.563 0.688 -3.877 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 18 ATOM 18 C LIG 1 5.095 0.338 1.031 0.00 0.00 +0.020 A ATOM 19 C LIG 1 6.385 -0.146 0.977 0.00 0.00 +0.117 A ATOM 20 N LIG 1 7.080 0.478 1.979 0.00 0.00 -0.263 N ATOM 21 N LIG 1 6.327 1.345 2.681 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 5.125 1.257 2.106 0.00 0.00 +0.142 A BRANCH 20 23 ATOM 23 C LIG 1 8.501 0.282 2.314 0.00 0.00 +0.158 C ATOM 24 C LIG 1 8.915 -1.182 2.414 0.00 0.00 +0.189 C ATOM 25 O LIG 1 9.635 -1.106 1.157 0.00 0.00 -0.375 OA ATOM 26 C LIG 1 9.433 0.330 1.108 0.00 0.00 +0.189 C ENDBRANCH 20 23 ENDBRANCH 8 18 BRANCH 1 27 ATOM 27 C LIG 1 -2.749 -0.939 -1.783 0.00 0.00 +0.213 C BRANCH 27 29 ATOM 28 N LIG 1 -4.057 0.670 -0.346 0.00 0.00 -0.278 N ATOM 29 C LIG 1 -2.802 0.207 -0.757 0.00 0.00 +0.235 C ATOM 30 O LIG 1 -1.767 0.737 -0.340 0.00 0.00 -0.274 OA BRANCH 28 34 ATOM 31 C LIG 1 -4.415 4.989 -0.434 0.00 0.00 +0.105 C ATOM 32 N LIG 1 -4.295 3.966 0.600 0.00 0.00 -0.301 NA ATOM 33 C LIG 1 -5.249 2.866 0.377 0.00 0.00 +0.120 C ATOM 34 C LIG 1 -4.104 1.845 0.659 0.00 0.00 +0.158 C ATOM 35 C LIG 1 -3.174 3.047 0.299 0.00 0.00 +0.120 C BRANCH 34 36 ATOM 36 C LIG 1 -4.016 1.399 2.112 0.00 0.00 +0.413 C ATOM 37 F LIG 1 -2.991 0.542 2.321 0.00 0.00 -0.168 F ATOM 38 F LIG 1 -5.163 0.760 2.465 0.00 0.00 -0.168 F ATOM 39 F LIG 1 -3.865 2.430 2.978 0.00 0.00 -0.168 F ENDBRANCH 34 36 ENDBRANCH 28 34 BRANCH 28 40 ATOM 40 C LIG 1 -5.299 -0.094 -0.569 0.00 0.00 +0.164 C BRANCH 40 41 ATOM 41 C LIG 1 -5.498 -1.252 0.391 0.00 0.00 +0.059 A ATOM 42 N LIG 1 -4.401 -1.965 0.748 0.00 0.00 -0.255 NA ATOM 43 C LIG 1 -4.576 -2.998 1.607 0.00 0.00 +0.149 A ATOM 44 C LIG 1 -5.808 -3.371 2.107 0.00 0.00 +0.141 A ATOM 45 F LIG 1 -5.924 -4.406 2.947 0.00 0.00 -0.204 F ATOM 46 C LIG 1 -6.930 -2.657 1.717 0.00 0.00 +0.042 A ATOM 47 C LIG 1 -6.778 -1.581 0.842 0.00 0.00 +0.028 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 8