@MOLECULE 86278340 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4348 1.9188 -0.2699 O.3 1 noname -0.2540 2 O2 1.7880 2.5511 -0.7078 O.3 1 noname -0.3545 3 O3 2.7325 -0.4591 1.2572 O.3 1 noname -0.2070 4 O4 -1.7916 -2.0342 -3.8617 O.3 1 noname -0.2880 5 O5 2.6362 -2.2807 2.5781 O.2 1 noname -0.2584 6 C1 1.2571 0.1551 -0.5693 C.3 1 noname 0.0622 7 C2 0.9513 1.5966 -0.0468 C.3 1 noname 0.1720 8 C3 0.0275 -0.0859 -1.3240 C.2 1 noname -0.0177 9 C4 -0.8824 0.9675 -1.1174 C.2 1 noname -0.0059 10 C5 1.5858 -0.8832 0.5350 C.3 1 noname 0.0686 11 C6 -0.2489 -1.1298 -2.2537 C.2 1 noname -0.0163 12 C7 -2.1405 1.0092 -1.7690 C.2 1 noname -0.0227 13 C8 -2.4296 -0.0312 -2.7115 C.2 1 noname -0.0189 14 C9 -1.4968 -1.0776 -2.9558 C.2 1 noname -0.0172 15 C10 -3.6998 -0.0171 -3.4313 C.3 1 noname 0.0110 16 C11 1.5217 3.8486 -0.1961 C.3 1 noname 0.0388 17 C12 3.2066 -1.2111 2.2732 C.2 1 noname 0.0873 18 C13 4.3291 -0.7960 2.9801 C.2 1 noname -0.0033 19 C14 4.8173 -1.5703 4.0262 C.2 1 noname -0.0060 20 C15 4.9634 0.3934 2.6410 C.2 1 noname -0.0060 21 C16 5.9398 -1.1551 4.7331 C.2 1 noname -0.0428 22 C17 6.0859 0.8086 3.3479 C.2 1 noname -0.0428 23 C18 6.5741 0.0343 4.3940 C.2 1 noname -0.0356 24 H1 2.0800 0.1681 -1.2855 H 1 noname 0.0430 25 H2 1.1261 1.7377 1.0222 H 1 noname 0.0933 26 H3 0.7391 -0.9698 1.2159 H 1 noname 0.0581 27 H4 1.7833 -1.8518 0.0758 H 1 noname 0.0581 28 H5 0.4167 -1.8861 -2.4133 H 1 noname 0.0654 29 H6 -2.8136 1.7505 -1.5748 H 1 noname 0.0653 30 H7 -4.5223 -0.0655 -2.7177 H 1 noname 0.0280 31 H8 -3.7774 0.9012 -4.0134 H 1 noname 0.0280 32 H9 -3.7479 -0.8764 -4.1001 H 1 noname 0.0280 33 H10 2.1590 4.5756 -0.6995 H 1 noname 0.0530 34 H11 0.4756 4.1003 -0.3703 H 1 noname 0.0530 35 H12 1.7262 3.8660 0.8745 H 1 noname 0.0530 36 H13 -1.0523 -2.6755 -3.9118 H 1 noname 0.2182 37 H14 4.3518 -2.4431 4.2750 H 1 noname 0.0631 38 H15 4.6052 0.9616 1.8734 H 1 noname 0.0631 39 H16 6.2980 -1.7233 5.5008 H 1 noname 0.0622 40 H17 6.5514 1.6814 3.0991 H 1 noname 0.0622 41 H18 7.3978 0.3389 4.9128 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 9 1 3 7 2 1 4 2 16 1 5 3 10 1 6 3 17 1 7 4 14 1 8 4 36 1 9 5 17 2 10 6 7 1 11 6 8 1 12 6 10 1 13 6 24 1 14 7 25 1 15 8 9 2 16 8 11 1 17 9 12 1 18 10 26 1 19 10 27 1 20 11 14 2 21 11 28 1 22 12 13 2 23 12 29 1 24 13 14 1 25 13 15 1 26 15 30 1 27 15 31 1 28 15 32 1 29 16 33 1 30 16 34 1 31 16 35 1 32 17 18 1 33 18 19 2 34 18 20 1 35 19 21 1 36 19 37 1 37 20 22 2 38 20 38 1 39 21 23 2 40 21 39 1 41 22 23 1 42 22 40 1 43 23 41 1 @SUBSTRUCTURE 1 noname 1