@MOLECULE DB04198 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 -5.6678 4.8253 1.5943 O.2 1 noname -0.2760 2 C1 -4.6051 4.2332 1.8817 C.2 1 noname 0.0861 3 N1 -4.5728 3.2347 2.8259 N.3 1 noname 0.0439 4 C2 -3.3888 4.5597 1.2527 C.2 1 noname 0.1052 5 C3 -3.4389 2.5462 3.1816 C.2 1 noname -0.0176 6 N2 -3.0659 5.4468 0.2971 N.2 1 noname -0.2500 7 C4 -2.2430 3.8644 1.6375 C.2 1 noname 0.0927 8 N3 -2.2511 2.8666 2.5803 N.2 1 noname -0.2086 9 N4 -1.7836 5.3603 0.0843 N.3 1 noname 0.0030 10 C5 -1.2309 4.4183 0.8817 C.2 1 noname -0.0140 11 C6 0.1925 4.0905 0.9884 C.3 1 noname 0.1281 12 O2 0.9414 5.2337 1.3676 O.3 1 noname -0.3607 13 C7 0.8159 3.6093 -0.3109 C.3 1 noname 0.1143 14 C8 2.2733 4.7569 1.2583 C.3 1 noname 0.1101 15 O3 0.6006 2.2127 -0.4504 O.3 1 noname -0.3871 16 C9 2.2888 3.8685 0.0107 C.3 1 noname 0.1113 17 C10 3.2230 5.9390 1.0545 C.3 1 noname 0.0721 18 O4 2.9308 2.6386 0.3133 O.3 1 noname -0.3874 19 O5 3.1255 6.8212 2.1630 O.3 1 noname -0.3934 20 H1 -5.4374 2.9912 3.2877 H 1 noname 0.1384 21 H2 -3.4810 1.7560 3.9312 H 1 noname 0.0976 22 H3 -1.2961 5.9319 -0.5907 H 1 noname 0.1752 23 H4 0.2316 3.3345 1.7726 H 1 noname 0.0698 24 H5 0.4186 4.0204 -1.2389 H 1 noname 0.0660 25 H6 2.5246 4.2289 2.1782 H 1 noname 0.0656 26 H7 0.5385 1.8101 0.4189 H 1 noname 0.2107 27 H8 2.8624 4.2756 -0.8220 H 1 noname 0.0657 28 H9 4.2444 5.5589 1.0743 H 1 noname 0.0591 29 H10 2.8709 6.5109 0.1959 H 1 noname 0.0591 30 H11 2.9862 2.5325 1.2658 H 1 noname 0.2106 31 H12 3.0543 6.3107 2.9729 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 6 9 1 9 7 10 2 10 7 8 1 11 9 10 1 12 11 10 1 13 11 12 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 17 1 19 14 16 1 20 16 18 1 21 17 19 1 22 3 20 1 23 5 21 1 24 9 22 1 25 11 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 17 29 1 32 18 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1