@MOLECULE 89684326 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7480 -1.4527 0.6208 O.3 1 noname -0.2054 2 O2 -4.5286 -2.1614 3.6506 O.3 1 noname -0.2075 3 O3 -1.3410 -1.1917 -1.5789 O.2 1 noname -0.2582 4 O4 -5.1725 -0.0711 4.1880 O.2 1 noname -0.2584 5 C1 -2.7650 -2.4065 0.3518 C.3 1 noname 0.0670 6 C2 -3.3680 -2.8948 1.6704 C.3 1 noname -0.0021 7 C3 -3.9689 -1.7082 2.4267 C.3 1 noname 0.0592 8 C4 -2.1641 -3.5931 -0.4045 C.3 1 noname -0.0379 9 C5 -1.0719 -0.8812 -0.3984 C.2 1 noname 0.0878 10 C6 -0.0764 0.0525 -0.1351 C.2 1 noname -0.0033 11 C7 -5.1187 -1.2832 4.4890 C.2 1 noname 0.0871 12 C8 -5.6666 -1.7267 5.6870 C.2 1 noname -0.0033 13 C9 0.6576 -0.0276 1.0426 C.2 1 noname -0.0060 14 C10 0.1849 1.0663 -1.0494 C.2 1 noname -0.0060 15 C11 -6.2742 -0.8225 6.5503 C.2 1 noname -0.0061 16 C12 -5.6068 -3.0745 6.0217 C.2 1 noname -0.0061 17 C13 1.6531 0.9061 1.3059 C.2 1 noname -0.0428 18 C14 1.1804 2.0001 -0.7860 C.2 1 noname -0.0428 19 C15 1.9145 1.9200 0.3916 C.2 1 noname -0.0355 20 C16 -6.8221 -1.2661 7.7483 C.2 1 noname -0.0428 21 C17 -6.1546 -3.5181 7.2197 C.2 1 noname -0.0428 22 C18 -6.7623 -2.6138 8.0830 C.2 1 noname -0.0356 23 H1 -3.5440 -1.9456 -0.2554 H 1 noname 0.0607 24 H2 -4.1486 -3.6270 1.4639 H 1 noname 0.0317 25 H3 -2.5889 -3.3557 2.2776 H 1 noname 0.0317 26 H4 -4.7480 -1.2473 1.8195 H 1 noname 0.0574 27 H5 -3.1883 -0.9760 2.6332 H 1 noname 0.0574 28 H6 -2.9447 -4.3253 -0.6110 H 1 noname 0.0257 29 H7 -1.7344 -3.2453 -1.3439 H 1 noname 0.0257 30 H8 -1.3850 -4.0540 0.2027 H 1 noname 0.0257 31 H9 0.4658 -0.7716 1.7135 H 1 noname 0.0631 32 H10 -0.3537 1.1251 -1.9135 H 1 noname 0.0631 33 H11 -6.3181 0.1665 6.3047 H 1 noname 0.0631 34 H12 -5.1609 -3.7380 5.3882 H 1 noname 0.0631 35 H13 2.1917 0.8473 2.1701 H 1 noname 0.0622 36 H14 1.3722 2.7440 -1.4569 H 1 noname 0.0622 37 H15 2.6449 2.6051 0.5849 H 1 noname 0.0622 38 H16 -7.2679 -0.6025 8.3818 H 1 noname 0.0622 39 H17 -6.1108 -4.5071 7.4653 H 1 noname 0.0622 40 H18 -7.1643 -2.9393 8.9621 H 1 noname 0.0622 @BOND 1 5 1 1 2 1 9 1 3 2 7 1 4 2 11 1 5 3 9 2 6 4 11 2 7 5 6 1 8 5 8 1 9 5 23 1 10 6 7 1 11 6 24 1 12 6 25 1 13 7 26 1 14 7 27 1 15 8 28 1 16 8 29 1 17 8 30 1 18 9 10 1 19 10 13 2 20 10 14 1 21 11 12 1 22 12 15 2 23 12 16 1 24 13 17 1 25 13 31 1 26 14 18 2 27 14 32 1 28 15 20 1 29 15 33 1 30 16 21 2 31 16 34 1 32 17 19 2 33 17 35 1 34 18 19 1 35 18 36 1 36 19 37 1 37 20 22 2 38 20 38 1 39 21 22 1 40 21 39 1 41 22 40 1 @SUBSTRUCTURE 1 noname 1