@MOLECULE 101248605 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.7955 3.1709 6.1204 O.3 1 noname -0.2465 2 O2 1.3660 2.4672 8.3106 O.3 1 noname -0.2693 3 O3 2.0753 -1.1483 4.7272 O.3 1 noname -0.2736 4 O4 1.2413 -1.9066 2.2680 O.2 1 noname -0.2897 5 O5 -1.9461 2.0439 1.5310 O.2 1 noname -0.2933 6 O6 -0.7465 -3.8201 2.3456 O.3 1 noname -0.2670 7 O7 -5.2444 -2.1464 1.8013 O.3 1 noname -0.2726 8 C1 2.2180 1.2096 6.4909 C.3 1 noname 0.0613 9 C2 1.8371 2.6242 6.9647 C.3 1 noname 0.1789 10 C3 1.3418 1.0642 5.3601 C.2 1 noname 0.0373 11 C4 0.5510 2.2188 5.1804 C.2 1 noname 0.0467 12 C5 1.2965 -0.0641 4.5260 C.2 1 noname 0.0662 13 C6 1.8602 0.3905 7.6005 C.2 1 noname -0.0262 14 C7 0.3840 0.0210 3.4722 C.2 1 noname 0.0371 15 C8 -0.4813 1.1730 3.2735 C.2 1 noname 0.0411 16 C9 -0.3944 2.3076 4.1271 C.2 1 noname 0.0132 17 C10 1.3949 1.1613 8.5756 C.2 1 noname -0.0369 18 C11 0.2835 -1.1976 2.6453 C.2 1 noname 0.0916 19 C12 -1.5433 1.0862 2.2260 C.2 1 noname 0.0863 20 C13 -1.1444 -1.4370 2.3392 C.2 1 noname 0.0340 21 C14 -2.0534 -0.3189 2.1324 C.2 1 noname 0.0397 22 C15 -1.6056 -2.7834 2.2483 C.2 1 noname 0.0590 23 C16 -3.4445 -0.5493 1.9268 C.2 1 noname 0.0084 24 C17 -3.9221 -1.9034 1.9241 C.2 1 noname 0.0373 25 C18 -3.0041 -3.0029 2.0512 C.2 1 noname 0.0253 26 C19 -0.6279 -4.2106 3.7057 C.3 1 noname 0.0423 27 C20 -5.8398 -2.1877 3.0897 C.3 1 noname 0.0423 28 H1 3.2639 1.0822 6.1956 H 1 noname 0.0451 29 H2 2.6888 3.3094 6.9483 H 1 noname 0.0940 30 H3 1.9450 -0.5952 7.6380 H 1 noname 0.0605 31 H4 -0.9761 3.1342 3.9900 H 1 noname 0.0658 32 H5 1.0898 0.7911 9.4416 H 1 noname 0.0893 33 H6 -4.0867 0.2303 1.7847 H 1 noname 0.0658 34 H7 2.6396 -1.0035 5.5153 H 1 noname 0.2182 35 H8 -3.3579 -3.9582 1.9996 H 1 noname 0.0678 36 H9 0.0657 -5.0477 3.7842 H 1 noname 0.0535 37 H10 -1.6049 -4.5117 4.0837 H 1 noname 0.0535 38 H11 -0.2536 -3.3722 4.2931 H 1 noname 0.0535 39 H12 -6.9074 -2.3839 2.9905 H 1 noname 0.0535 40 H13 -5.6911 -1.2305 3.5896 H 1 noname 0.0535 41 H14 -5.3778 -2.9804 3.6782 H 1 noname 0.0535 @BOND 1 1 9 1 2 1 11 1 3 2 9 1 4 2 17 1 5 3 12 1 6 3 34 1 7 4 18 2 8 5 19 2 9 6 22 1 10 6 26 1 11 7 24 1 12 7 27 1 13 8 9 1 14 8 10 1 15 8 13 1 16 8 28 1 17 9 29 1 18 10 11 2 19 10 12 1 20 11 16 1 21 12 14 2 22 13 17 2 23 13 30 1 24 14 15 1 25 14 18 1 26 15 16 2 27 15 19 1 28 16 31 1 29 17 32 1 30 18 20 1 31 19 21 1 32 20 21 2 33 20 22 1 34 21 23 1 35 22 25 2 36 23 24 2 37 23 33 1 38 24 25 1 39 25 35 1 40 26 36 1 41 26 37 1 42 26 38 1 43 27 39 1 44 27 40 1 45 27 41 1 @SUBSTRUCTURE 1 noname 1