REMARK Name = BDB010046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.495 -1.644 -0.673 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.389 -1.062 -0.068 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.255 -1.603 -0.641 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.749 -2.516 -1.556 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.012 -3.314 -2.321 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.323 -3.137 -2.074 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.897 -2.281 -1.205 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.120 -1.462 -0.470 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.108 -2.528 -1.575 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.902 -3.473 0.782 0.00 0.00 +0.044 C ATOM 11 C LIG 1 6.057 -2.303 0.372 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.710 -2.487 0.031 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.897 -1.399 -0.323 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.459 -0.118 -0.356 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.796 0.077 -0.003 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.588 -1.009 0.369 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -2.233 -4.013 -2.893 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -3.452 -4.020 -2.850 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.514 -4.824 -3.720 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -0.549 -4.659 -3.600 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.689 -0.555 0.411 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.188 0.323 0.459 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.148 -0.390 0.404 0.00 0.00 +0.075 C ATOM 24 C LIG 1 -3.656 0.424 -0.808 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -3.023 1.818 -0.922 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.198 0.529 -0.782 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.825 0.301 0.596 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.966 0.868 1.716 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -3.562 0.259 1.739 0.00 0.00 +0.022 C ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 30 ATOM 30 C LIG 1 1.419 -0.185 1.096 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 1.072 1.261 0.803 0.00 0.00 -0.028 A ATOM 32 C LIG 1 1.181 1.845 -0.467 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.846 3.188 -0.667 0.00 0.00 +0.013 A ATOM 34 C LIG 1 0.393 3.980 0.396 0.00 0.00 +0.055 A ATOM 35 C LIG 1 0.304 3.406 1.671 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.641 2.066 1.871 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 0.048 5.434 0.181 0.00 0.00 +0.417 C ATOM 38 F LIG 1 1.121 6.251 0.357 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.912 5.886 1.035 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.420 5.691 -1.072 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8