@MOLECULE DB03998 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5066 -0.7846 1.0526 O.2 1 noname -0.2776 2 C1 0.0288 -0.2542 0.0552 C.2 1 noname 0.0800 3 N1 1.3869 -0.0541 -0.2307 N.3 1 noname 0.0598 4 C2 -0.6145 0.3533 -1.1855 C.2 1 noname 0.0726 5 C3 1.5605 0.5279 -1.3890 C.2 1 noname 0.0040 6 C4 2.4390 -0.4347 0.6275 C.3 1 noname 0.0984 7 N2 0.4455 0.7701 -1.9559 N.2 1 noname -0.2006 8 C5 -1.9114 0.4571 -1.4615 C.2 1 noname 0.0170 9 C6 2.8369 0.8508 -1.9471 C.3 1 noname 0.0468 10 C7 2.7492 0.6662 1.5349 C.2 1 noname 0.1427 11 C8 -2.3149 1.0326 -2.6258 C.2 1 noname -0.0545 12 N3 2.9239 2.2943 -2.1617 N.3 1 noname -0.3243 13 O2 3.8929 1.1708 1.5374 O.2 1 noname -0.2504 14 O3 1.8010 1.1392 2.3713 O.3 1 noname -0.2146 15 C9 -3.6703 1.1411 -2.9142 C.2 1 noname -0.0349 16 C10 -1.3719 1.5123 -3.5273 C.2 1 noname -0.0349 17 C11 -4.0827 1.7294 -4.1042 C.2 1 noname -0.0280 18 C12 -1.7843 2.1005 -4.7172 C.2 1 noname -0.0280 19 C13 -3.1397 2.2091 -5.0057 C.2 1 noname 0.0037 20 O4 -3.5402 2.7804 -6.1614 O.3 1 noname -0.2858 21 H1 2.0555 -1.2566 1.2320 H 1 noname 0.0548 22 H2 3.3103 -0.5869 -0.0095 H 1 noname 0.0548 23 H3 -2.6353 0.0749 -0.7417 H 1 noname 0.0653 24 H4 3.5777 0.5929 -1.1903 H 1 noname 0.0503 25 H5 2.8724 0.3771 -2.9282 H 1 noname 0.0503 26 H6 3.8271 2.7403 -2.2358 H 1 noname 0.1188 27 H7 2.0809 2.8456 -2.2358 H 1 noname 0.1188 28 H8 2.0780 1.0010 3.2800 H 1 noname 0.2213 29 H9 -4.4098 0.7650 -2.2073 H 1 noname 0.0629 30 H10 -0.3090 1.4272 -3.3011 H 1 noname 0.0629 31 H11 -5.1455 1.8144 -4.3304 H 1 noname 0.0650 32 H12 -1.0448 2.4767 -5.4242 H 1 noname 0.0650 33 H13 -3.7605 2.0957 -6.7973 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 2 10 6 10 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 2 16 11 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 19 1 21 19 20 1 22 6 21 1 23 6 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 12 26 1 28 12 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 20 33 1 @SUBSTRUCTURE 1 noname 1