@MOLECULE DB01524 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.4236 -2.7035 -0.2860 O.3 1 noname -0.3927 2 C1 0.9048 -1.4353 0.0899 C.3 1 noname 0.0579 3 C2 1.6630 -0.4013 -0.7790 C.3 1 noname -0.0052 4 C3 -0.6207 -1.4770 -0.1773 C.3 1 noname -0.0258 5 C4 0.9915 0.8977 -0.8627 C.2 1 noname -0.0720 6 C5 -1.2853 -0.0757 -0.2554 C.3 1 noname -0.0414 7 C6 1.8212 1.9438 -0.7605 C.2 1 noname -0.0777 8 C7 -0.4898 1.0180 -1.0560 C.3 1 noname -0.0083 9 C8 1.4356 3.3312 -0.7777 C.3 1 noname -0.0313 10 C9 -1.0234 2.3852 -0.4927 C.3 1 noname -0.0288 11 C10 -0.7984 0.9222 -2.5728 C.3 1 noname -0.0556 12 C11 -0.0815 3.6391 -0.6362 C.3 1 noname -0.0308 13 C12 -2.5297 2.8238 -0.6337 C.3 1 noname -0.0487 14 C13 -0.3743 4.4680 0.6548 C.3 1 noname -0.0300 15 C14 -2.8999 3.8282 0.5084 C.3 1 noname -0.0448 16 C15 -1.8384 4.9394 0.8017 C.3 1 noname -0.0034 17 C16 0.3139 5.7962 0.9978 C.3 1 noname -0.0471 18 C17 -1.6975 5.2884 2.2925 C.3 1 noname 0.0598 19 C18 -1.9990 6.1664 -0.0981 C.3 1 noname -0.0569 20 C19 -0.3769 6.0927 2.3466 C.3 1 noname -0.0261 21 O2 -2.7765 6.1228 2.6873 O.3 1 noname -0.3924 22 H1 1.6311 -3.2108 0.5022 H 1 noname 0.2104 23 H2 1.0789 -1.2421 1.1484 H 1 noname 0.0603 24 H3 2.6075 -0.1950 -0.2757 H 1 noname 0.0339 25 H4 1.6614 -0.7824 -1.8002 H 1 noname 0.0339 26 H5 -0.7361 -1.9170 -1.1678 H 1 noname 0.0293 27 H6 -1.0603 -1.9671 0.6914 H 1 noname 0.0293 28 H7 -2.2110 -0.2302 -0.8097 H 1 noname 0.0276 29 H8 -1.3196 0.2809 0.7741 H 1 noname 0.0276 30 H9 2.8659 1.6504 -0.6578 H 1 noname 0.0575 31 H10 1.9232 3.7436 0.1057 H 1 noname 0.0313 32 H11 1.7326 3.6674 -1.7711 H 1 noname 0.0313 33 H12 -0.9866 1.9948 0.5243 H 1 noname 0.0314 34 H13 -0.8580 -0.1260 -2.8659 H 1 noname 0.0239 35 H14 -1.7491 1.4126 -2.7819 H 1 noname 0.0239 36 H15 -0.0049 1.4126 -3.1367 H 1 noname 0.0239 37 H16 -0.2850 4.1672 -1.5678 H 1 noname 0.0312 38 H17 -2.6111 3.3744 -1.5709 H 1 noname 0.0270 39 H18 -3.1343 1.9315 -0.4716 H 1 noname 0.0270 40 H19 0.0162 3.6832 1.3026 H 1 noname 0.0312 41 H20 -3.7843 4.3579 0.1542 H 1 noname 0.0273 42 H21 -2.9512 3.2287 1.4173 H 1 noname 0.0273 43 H22 1.3727 5.6078 1.1755 H 1 noname 0.0270 44 H23 0.0088 6.5483 0.2703 H 1 noname 0.0270 45 H24 -1.7636 4.4420 2.9761 H 1 noname 0.0605 46 H25 -2.1156 7.0570 0.5194 H 1 noname 0.0237 47 H26 -1.1155 6.2737 -0.7274 H 1 noname 0.0237 48 H27 -2.8804 6.0426 -0.7274 H 1 noname 0.0237 49 H28 0.2410 5.6676 3.1375 H 1 noname 0.0293 50 H29 -0.6317 7.1524 2.3642 H 1 noname 0.0293 51 H30 -2.8205 6.1569 3.6457 H 1 noname 0.2104 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 8 10 1 11 8 11 1 12 12 9 1 13 10 13 1 14 10 12 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 20 1 25 1 22 1 26 2 23 1 27 3 24 1 28 3 25 1 29 4 26 1 30 4 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 @SUBSTRUCTURE 1 noname 1