@MOLECULE 71296147 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3169 1.8073 2.2164 O.3 1 noname -0.2740 2 O2 0.5139 1.4445 -0.4467 O.3 1 noname -0.3956 3 O3 3.1879 -1.4327 1.6189 O.3 1 noname -0.2797 4 O4 4.8819 1.6816 3.8241 O.3 1 noname -0.2080 5 O5 -2.6509 0.8401 3.1810 O.2 1 noname -0.2899 6 O6 -0.7643 -3.9490 4.1097 O.2 1 noname -0.2933 7 O7 -3.4120 1.2340 5.7186 O.3 1 noname -0.2757 8 O8 -2.5285 -2.3508 8.8212 O.3 1 noname -0.2813 9 O9 6.5029 1.6475 5.3874 O.2 1 noname -0.2554 10 C1 2.2579 1.1790 1.1946 C.3 1 noname 0.0144 11 C2 1.4577 0.1953 1.9183 C.2 1 noname 0.0299 12 C3 3.1380 1.9470 2.1828 C.3 1 noname -0.0197 13 C4 -0.5764 -0.4144 3.1217 C.2 1 noname 0.0333 14 C5 0.1733 0.5650 2.4136 C.2 1 noname 0.0630 15 C6 1.3308 2.1573 0.4704 C.3 1 noname 0.0503 16 C7 -0.0498 -1.7478 3.3547 C.2 1 noname 0.0394 17 C8 1.9738 -1.1163 2.1171 C.2 1 noname 0.0413 18 C9 1.2299 -2.1059 2.8350 C.2 1 noname 0.0079 19 C10 4.0651 0.9688 2.9070 C.3 1 noname 0.0570 20 C11 -1.8652 0.0230 3.7078 C.2 1 noname 0.0905 21 C12 -2.0869 -0.6497 5.0095 C.2 1 noname 0.0315 22 C13 -1.5609 -1.9763 5.2809 C.2 1 noname 0.0388 23 C14 -0.7897 -2.7055 4.2349 C.2 1 noname 0.0860 24 C15 -2.8462 0.0398 5.9948 C.2 1 noname 0.0571 25 C16 -1.7206 -2.5721 6.5656 C.2 1 noname 0.0061 26 C17 -2.4171 -1.8365 7.5780 C.2 1 noname 0.0354 27 C18 -2.9972 -0.5589 7.2832 C.2 1 noname 0.0220 28 C19 5.7838 1.0200 4.5801 C.2 1 noname 0.1383 29 C20 5.9193 -0.4282 4.4547 C.3 1 noname 0.0220 30 H1 2.8887 0.6694 0.4663 H 1 noname 0.0378 31 H2 2.5072 2.4567 2.9111 H 1 noname 0.0297 32 H3 3.7354 2.6814 1.6425 H 1 noname 0.0297 33 H4 0.7000 2.6669 1.1987 H 1 noname 0.0569 34 H5 1.9282 2.8917 -0.0699 H 1 noname 0.0569 35 H6 1.6054 -3.0443 2.9720 H 1 noname 0.0658 36 H7 3.4677 0.2344 3.4473 H 1 noname 0.0573 37 H8 4.6959 0.4591 2.1787 H 1 noname 0.0573 38 H9 -1.3474 -3.5014 6.7597 H 1 noname 0.0658 39 H10 -0.9093 2.0465 2.9594 H 1 noname 0.2182 40 H11 -0.0799 2.0711 -0.9106 H 1 noname 0.2100 41 H12 3.3984 -2.3644 1.8383 H 1 noname 0.2182 42 H13 -3.5261 -0.0694 8.0050 H 1 noname 0.0677 43 H14 -3.8926 1.5583 6.5087 H 1 noname 0.2182 44 H15 -2.0817 -3.2223 8.8554 H 1 noname 0.2181 45 H16 5.7078 -0.8975 5.4155 H 1 noname 0.0336 46 H17 5.2154 -0.7957 3.7080 H 1 noname 0.0336 47 H18 6.9360 -0.6727 4.1469 H 1 noname 0.0336 @BOND 1 1 14 1 2 1 39 1 3 2 15 1 4 2 40 1 5 3 17 1 6 3 41 1 7 4 19 1 8 4 28 1 9 5 20 2 10 6 23 2 11 7 24 1 12 7 43 1 13 8 26 1 14 8 44 1 15 9 28 2 16 10 11 1 17 10 12 1 18 10 15 1 19 10 30 1 20 11 14 1 21 11 17 2 22 12 19 1 23 12 31 1 24 12 32 1 25 13 14 2 26 13 16 1 27 13 20 1 28 15 33 1 29 15 34 1 30 16 18 2 31 16 23 1 32 17 18 1 33 18 35 1 34 19 36 1 35 19 37 1 36 20 21 1 37 21 22 2 38 21 24 1 39 22 23 1 40 22 25 1 41 24 27 2 42 25 26 2 43 25 38 1 44 26 27 1 45 27 42 1 46 28 29 1 47 29 45 1 48 29 46 1 49 29 47 1 @SUBSTRUCTURE 1 noname 1