@MOLECULE 91810651 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 5.4828 1.6655 -1.6533 O.3 1 noname 0.0000 2 O2 3.3127 1.9329 -2.1569 O.3 1 noname 0.0000 3 O3 5.3889 -2.4878 -1.7809 O.3 1 noname 0.0000 4 O4 3.1738 -1.0321 -0.6971 O.3 1 noname 0.0000 5 O5 6.5477 -1.1268 -3.6818 O.3 1 noname 0.0000 6 O6 -0.1936 2.0787 -1.6375 O.2 1 noname 0.0000 7 O7 0.6352 -0.6197 -5.4862 O.3 1 noname 0.0000 8 O8 0.3372 6.2355 1.4354 O.3 1 noname 0.0000 9 O9 -3.8650 0.5087 -4.1882 O.3 1 noname 0.0000 10 O10 2.5458 5.5480 2.9572 O.3 1 noname 0.0000 11 C1 5.4498 -1.0935 -1.5189 C.3 1 noname 0.0000 12 C2 4.0427 -0.4789 -1.6745 C.3 1 noname 0.0000 13 C3 6.5123 -0.4409 -2.4389 C.3 1 noname 0.0000 14 C4 4.1806 1.0510 -1.4386 C.3 1 noname 0.0000 15 C5 6.2887 1.0790 -2.6911 C.3 1 noname 0.0000 16 C6 1.9999 1.6850 -2.2349 C.2 1 noname 0.0000 17 C7 1.0307 2.2447 -1.3405 C.2 1 noname 0.0000 18 C8 1.5865 0.9510 -3.2918 C.2 1 noname 0.0000 19 C9 0.2451 0.7555 -3.5315 C.2 1 noname 0.0000 20 C10 -0.6678 1.4113 -2.6317 C.2 1 noname 0.0000 21 C11 1.3594 3.0289 -0.1868 C.2 1 noname 0.0000 22 C12 -0.2214 0.0030 -4.6489 C.2 1 noname 0.0000 23 C13 -2.0724 1.3429 -2.8393 C.2 1 noname 0.0000 24 C14 0.6255 4.2431 0.0992 C.2 1 noname 0.0000 25 C15 2.4381 2.6702 0.6911 C.2 1 noname 0.0000 26 C16 -1.6308 -0.0632 -4.8432 C.2 1 noname 0.0000 27 C17 -2.5376 0.5959 -3.9584 C.2 1 noname 0.0000 28 C18 1.0167 5.0986 1.1740 C.2 1 noname 0.0000 29 C19 2.8733 3.5069 1.7581 C.2 1 noname 0.0000 30 C20 2.1474 4.7209 1.9674 C.2 1 noname 0.0000 31 C21 -0.7080 5.9609 2.3566 C.3 1 noname 0.0000 32 H1 5.7266 -0.8899 -0.4845 H 1 noname 0.0000 33 H2 3.6970 -0.6639 -2.6915 H 1 noname 0.0000 34 H3 7.4733 -0.5888 -1.9462 H 1 noname 0.0000 35 H4 4.0533 1.1003 -0.3832 H 1 noname 0.0000 36 H5 5.7988 1.2192 -3.6546 H 1 noname 0.0000 37 H6 7.2508 1.5865 -2.7628 H 1 noname 0.0000 38 H7 6.2824 -2.8780 -1.6821 H 1 noname 0.0000 39 H8 2.2803 -0.6418 -0.7959 H 1 noname 0.0000 40 H9 7.2197 -0.7141 -4.2636 H 1 noname 0.0000 41 H10 2.2560 0.5493 -3.9004 H 1 noname 0.0000 42 H11 -2.7233 1.8120 -2.2094 H 1 noname 0.0000 43 H12 -0.1811 4.4909 -0.4739 H 1 noname 0.0000 44 H13 2.9122 1.7791 0.5442 H 1 noname 0.0000 45 H14 -2.0009 -0.5933 -5.6321 H 1 noname 0.0000 46 H15 3.6666 3.2518 2.3462 H 1 noname 0.0000 47 H16 0.1293 -1.0814 -6.1871 H 1 noname 0.0000 48 H17 -4.3495 1.0099 -3.4994 H 1 noname 0.0000 49 H18 3.3243 5.1629 3.4111 H 1 noname 0.0000 50 H19 -1.2566 6.8788 2.5677 H 1 noname 0.0000 51 H20 -1.3858 5.2230 1.9277 H 1 noname 0.0000 52 H21 -0.2838 5.5703 3.2816 H 1 noname 0.0000 @BOND 1 1 14 1 2 1 15 1 3 14 2 1 4 2 16 1 5 11 3 1 6 3 38 1 7 12 4 1 8 4 39 1 9 13 5 1 10 5 40 1 11 6 17 2 12 6 20 1 13 7 22 1 14 7 47 1 15 8 28 1 16 8 31 1 17 9 27 1 18 9 48 1 19 10 30 1 20 10 49 1 21 11 12 1 22 11 13 1 23 11 32 1 24 12 14 1 25 12 33 1 26 13 15 1 27 13 34 1 28 14 35 1 29 15 36 1 30 15 37 1 31 16 17 1 32 16 18 2 33 17 21 1 34 18 19 1 35 18 41 1 36 19 20 1 37 19 22 2 38 20 23 2 39 21 24 2 40 21 25 1 41 22 26 1 42 23 27 1 43 23 42 1 44 24 28 1 45 24 43 1 46 25 29 2 47 25 44 1 48 26 27 2 49 26 45 1 50 28 30 2 51 29 30 1 52 29 46 1 53 31 50 1 54 31 51 1 55 31 52 1 @SUBSTRUCTURE 1 noname 1