REMARK Name = BDB054778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.609 -1.831 -0.345 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.950 -3.275 -0.392 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 1.945 -3.396 -0.209 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.480 -3.753 0.380 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.882 -1.665 -0.769 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.076 -2.343 -2.011 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.537 -3.160 -1.931 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.862 -2.212 0.283 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.350 -1.951 -0.065 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.120 -1.786 1.251 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.040 -0.599 1.924 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -4.558 -0.620 2.796 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -4.766 -2.693 1.772 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -3.439 0.668 1.528 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -4.463 1.738 1.083 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -5.401 2.091 2.254 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -5.324 1.269 -0.101 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -3.672 2.993 0.686 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -3.696 4.046 1.317 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -2.860 2.895 -0.408 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -2.413 3.759 -0.694 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -2.998 2.199 -1.127 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 24 ATOM 23 C LIG 1 -3.882 -4.456 -0.613 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -3.990 -2.988 -1.036 0.00 0.00 -0.005 C ATOM 25 C LIG 1 -5.451 -2.636 -1.349 0.00 0.00 +0.008 C ENDBRANCH 9 24 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 1.536 -1.021 -1.311 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 2.617 -0.279 -0.636 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 3.267 0.796 -1.444 0.00 0.00 +0.033 C ATOM 29 C LIG 1 2.482 2.091 -1.151 0.00 0.00 +0.029 C ATOM 30 C LIG 1 3.261 0.549 -2.970 0.00 0.00 +0.029 C ATOM 31 C LIG 1 4.760 1.016 -1.034 0.00 0.00 +0.135 C ATOM 32 N LIG 1 4.991 0.873 0.402 0.00 0.00 -0.266 N ATOM 33 C LIG 1 4.489 -0.301 0.985 0.00 0.00 +0.234 C ATOM 34 O LIG 1 4.693 -0.682 2.137 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 3.601 -1.139 0.045 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 5.817 1.815 1.103 0.00 0.00 +0.074 A ATOM 37 C LIG 1 5.866 3.177 0.742 0.00 0.00 +0.145 A ATOM 38 F LIG 1 5.077 3.667 -0.227 0.00 0.00 -0.204 F ATOM 39 C LIG 1 6.676 4.096 1.415 0.00 0.00 +0.043 A ATOM 40 C LIG 1 7.463 3.673 2.479 0.00 0.00 +0.041 A ATOM 41 C LIG 1 7.419 2.340 2.858 0.00 0.00 +0.125 A ATOM 42 F LIG 1 8.179 1.926 3.881 0.00 0.00 -0.205 F ATOM 43 C LIG 1 6.610 1.420 2.190 0.00 0.00 +0.064 A ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13