@MOLECULE 101602348 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.2265 -2.1208 2.4197 O.3 1 noname -0.2001 2 O2 2.2376 2.2783 2.6682 O.3 1 noname -0.2735 3 O3 2.2637 -0.1876 -1.4803 O.3 1 noname -0.2793 4 O4 1.1644 1.1738 4.5811 O.2 1 noname -0.2885 5 O5 -1.8494 -2.8871 8.3746 O.3 1 noname -0.2669 6 O6 -1.2250 -0.6681 9.8556 O.3 1 noname -0.2749 7 C1 1.2329 0.0847 2.5508 C.2 1 noname 0.0273 8 C2 2.2586 1.0532 0.5794 C.2 1 noname 0.0054 9 C3 1.9195 1.1750 1.9582 C.2 1 noname 0.0594 10 C4 0.8909 -1.0963 1.7964 C.2 1 noname 0.0577 11 C5 2.9660 2.1467 -0.0804 C.3 1 noname -0.0043 12 C6 0.1904 -0.9172 4.5259 C.2 1 noname 0.0497 13 C7 0.8752 0.1573 3.9137 C.2 1 noname 0.0965 14 C8 1.9202 -0.1210 -0.1764 C.2 1 noname 0.0378 15 C9 1.2297 -1.2177 0.4190 C.2 1 noname 0.0023 16 C10 -0.1661 -0.8545 5.8680 C.2 1 noname -0.0387 17 C11 -0.1275 -2.0615 3.7479 C.2 1 noname 0.0186 18 C12 4.3764 1.9454 0.0435 C.2 1 noname -0.0808 19 C13 -0.8392 -1.9175 6.4588 C.2 1 noname 0.0033 20 C14 5.2226 2.8242 -0.4862 C.2 1 noname -0.0804 21 C15 0.1507 0.2713 6.6193 C.2 1 noname -0.0368 22 C16 -1.1956 -1.8547 7.8008 C.2 1 noname 0.0309 23 C17 -0.2057 0.3340 7.9614 C.2 1 noname -0.0164 24 C18 -0.8789 -0.7290 8.5521 C.2 1 noname 0.0349 25 C19 6.6329 2.6229 -0.3624 C.3 1 noname -0.0442 26 C20 4.7221 3.9703 -1.1797 C.3 1 noname -0.0442 27 C21 -0.9076 -3.8035 8.9127 C.3 1 noname 0.0424 28 H1 2.6938 2.1713 -1.1356 H 1 noname 0.0361 29 H2 2.6914 3.0920 0.3878 H 1 noname 0.0361 30 H3 0.9895 -2.0512 -0.1176 H 1 noname 0.0678 31 H4 -0.6214 -2.8444 4.1763 H 1 noname 0.0908 32 H5 4.7229 1.1520 0.5236 H 1 noname 0.0578 33 H6 -1.0717 -2.7436 5.9074 H 1 noname 0.0657 34 H7 0.6447 1.0513 6.1858 H 1 noname 0.0630 35 H8 3.0575 2.6747 2.3062 H 1 noname 0.2182 36 H9 0.0267 1.1601 8.5127 H 1 noname 0.0651 37 H10 1.9659 -1.0435 -1.8532 H 1 noname 0.2182 38 H11 5.0775 3.9554 -2.2100 H 1 noname 0.0276 39 H12 3.6323 3.9530 -1.1710 H 1 noname 0.0276 40 H13 7.0774 2.5452 -1.3546 H 1 noname 0.0276 41 H14 6.8214 1.7042 0.1932 H 1 noname 0.0276 42 H15 7.0750 3.4659 0.1688 H 1 noname 0.0276 43 H16 5.0751 4.8760 -0.6867 H 1 noname 0.0276 44 H17 -0.9289 0.1867 10.2326 H 1 noname 0.2183 45 H18 -1.4354 -4.6371 9.3759 H 1 noname 0.0535 46 H19 -0.2968 -3.2991 9.6614 H 1 noname 0.0535 47 H20 -0.2675 -4.1778 8.1137 H 1 noname 0.0535 @BOND 1 1 10 1 2 1 17 1 3 2 9 1 4 2 35 1 5 3 14 1 6 3 37 1 7 4 13 2 8 5 22 1 9 5 27 1 10 6 24 1 11 6 44 1 12 7 9 1 13 7 10 2 14 7 13 1 15 8 9 2 16 8 11 1 17 8 14 1 18 10 15 1 19 11 18 1 20 11 28 1 21 11 29 1 22 12 13 1 23 12 16 1 24 12 17 2 25 14 15 2 26 15 30 1 27 16 19 2 28 16 21 1 29 17 31 1 30 18 20 2 31 18 32 1 32 19 22 1 33 19 33 1 34 20 25 1 35 20 26 1 36 21 23 2 37 21 34 1 38 22 24 2 39 23 24 1 40 23 36 1 41 25 40 1 42 25 41 1 43 25 42 1 44 26 38 1 45 26 39 1 46 26 43 1 47 27 45 1 48 27 46 1 49 27 47 1 @SUBSTRUCTURE 1 noname 1