REMARK Name = BDB025915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.157 -0.990 -0.596 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.508 0.267 -0.500 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.110 0.346 -0.454 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.692 -0.807 -0.522 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.030 -2.038 -0.631 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.733 -3.179 -0.709 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.362 -2.135 -0.666 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.201 -3.544 1.408 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.053 -2.318 1.058 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.989 -2.716 -0.022 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -7.386 -2.558 0.372 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.722 -2.017 -1.294 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.214 -1.907 -1.589 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -3.567 -1.035 -0.591 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -4.160 -1.074 0.771 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.163 -0.711 -0.479 0.00 0.00 +0.003 A ATOM 17 C LIG 1 2.951 -1.585 0.268 0.00 0.00 +0.121 A ATOM 18 N LIG 1 4.306 -1.540 0.356 0.00 0.00 -0.240 NA ATOM 19 C LIG 1 4.963 -0.575 -0.317 0.00 0.00 +0.121 A ATOM 20 C LIG 1 4.260 0.332 -1.109 0.00 0.00 +0.044 A ATOM 21 C LIG 1 2.866 0.267 -1.186 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 N LIG 1 6.370 -0.504 -0.260 0.00 0.00 -0.313 N ATOM 23 C LIG 1 6.856 0.775 0.301 0.00 0.00 +0.122 C ATOM 24 C LIG 1 8.403 0.826 0.262 0.00 0.00 +0.103 C ATOM 25 N LIG 1 9.036 -0.318 0.953 0.00 0.00 -0.302 NA ATOM 26 C LIG 1 10.490 -0.257 0.831 0.00 0.00 +0.105 C ATOM 27 C LIG 1 8.515 -1.579 0.377 0.00 0.00 +0.103 C ATOM 28 C LIG 1 6.972 -1.667 0.430 0.00 0.00 +0.122 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -2.352 1.399 -0.480 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.334 1.143 -0.542 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.991 2.723 -0.512 0.00 0.00 +0.249 C ATOM 32 O LIG 1 -0.872 3.208 -0.584 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.142 3.650 -0.499 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -3.901 3.866 0.664 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -4.988 4.754 0.591 0.00 0.00 +0.051 A ATOM 36 C LIG 1 -5.279 5.413 -0.601 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -6.317 6.256 -0.648 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.509 5.212 -1.740 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -3.432 4.330 -1.691 0.00 0.00 +0.016 A BRANCH 34 40 ATOM 40 C LIG 1 -3.575 3.168 1.957 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.242 3.695 3.024 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.925 1.853 1.929 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.261 3.212 2.290 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6