@MOLECULE DB01252 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 2.4135 -3.4923 -6.2313 O.2 1 noname -0.2545 2 C1 1.1725 -3.3426 -6.2323 C.2 1 noname 0.1368 3 O2 0.5110 -3.1982 -7.4002 O.3 1 noname -0.2178 4 C2 0.4033 -3.3231 -4.9099 C.3 1 noname 0.0571 5 C3 -1.0198 -3.1368 -5.1774 C.3 1 noname -0.0152 6 C4 0.9136 -2.1727 -4.0399 C.3 1 noname 0.0339 7 C5 -1.5068 -4.2346 -6.0075 C.2 1 noname -0.0546 8 C6 0.1796 -2.1541 -2.7780 C.2 1 noname 0.0425 9 C7 -2.8413 -4.2742 -6.3947 C.2 1 noname -0.0570 10 C8 -0.6361 -5.2402 -6.4108 C.2 1 noname -0.0570 11 O3 -0.7101 -3.0046 -2.5598 O.2 1 noname -0.2951 12 N1 0.4596 -1.2252 -1.8536 N.3 1 noname -0.0696 13 C9 -3.3049 -5.3194 -7.1850 C.2 1 noname -0.0605 14 C10 -1.0997 -6.2854 -7.2011 C.2 1 noname -0.0605 15 C11 -0.4539 -0.6429 -0.8732 C.3 1 noname 0.0089 16 C12 1.7596 -0.5673 -1.6046 C.3 1 noname 0.0089 17 C13 -2.4341 -6.3250 -7.5883 C.2 1 noname -0.0616 18 C14 -0.0921 0.8415 -0.9654 C.3 1 noname -0.0240 19 C15 1.4540 0.8277 -1.0506 C.3 1 noname -0.0240 20 C16 -0.7516 1.8086 0.0805 C.3 1 noname -0.0489 21 C17 2.1586 1.1599 0.2970 C.3 1 noname -0.0489 22 C18 0.1982 2.9458 0.6052 C.3 1 noname -0.0529 23 C19 1.6478 2.4819 0.9710 C.3 1 noname -0.0529 24 H1 0.3065 -4.0639 -7.7613 H 1 noname 0.2213 25 H2 0.5070 -4.2753 -4.3895 H 1 noname 0.0417 26 H3 -1.5331 -3.2153 -4.2190 H 1 noname 0.0324 27 H4 -1.1118 -2.2279 -5.7720 H 1 noname 0.0324 28 H5 1.9498 -2.3904 -3.7808 H 1 noname 0.0369 29 H6 0.6628 -1.2406 -4.5463 H 1 noname 0.0369 30 H7 -3.5241 -3.4856 -6.0785 H 1 noname 0.0625 31 H8 0.4103 -5.2092 -6.1072 H 1 noname 0.0625 32 H9 -4.3513 -5.3504 -7.4886 H 1 noname 0.0622 33 H10 -0.4169 -7.0740 -7.5173 H 1 noname 0.0622 34 H11 -1.4705 -0.7859 -1.2393 H 1 noname 0.0438 35 H12 -0.1707 -1.0188 0.1100 H 1 noname 0.0438 36 H13 2.2551 -1.1383 -0.8194 H 1 noname 0.0438 37 H14 2.2403 -0.4444 -2.5751 H 1 noname 0.0438 38 H15 -2.7977 -7.1446 -8.2081 H 1 noname 0.0622 39 H16 -0.5354 1.2900 -1.8545 H 1 noname 0.0319 40 H17 1.8516 1.6057 -1.7024 H 1 noname 0.0319 41 H18 -1.5541 2.3171 -0.4537 H 1 noname 0.0270 42 H19 -0.9807 1.1910 0.9490 H 1 noname 0.0270 43 H20 1.8888 0.3522 0.9774 H 1 noname 0.0270 44 H21 3.2050 1.3351 0.0470 H 1 noname 0.0270 45 H22 0.3156 3.6387 -0.2279 H 1 noname 0.0267 46 H23 -0.2427 3.2887 1.5413 H 1 noname 0.0267 47 H24 1.6166 2.2656 2.0388 H 1 noname 0.0267 48 H25 2.3020 3.2676 0.5929 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 2 11 8 12 1 12 9 13 1 13 10 14 2 14 12 15 1 15 12 16 1 16 13 17 2 17 14 17 1 18 18 15 1 19 19 16 1 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 23 1 26 3 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 9 30 1 33 10 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 @SUBSTRUCTURE 1 noname 1