@MOLECULE DB07439 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0387 -1.0020 0.4565 O.2 1 noname -0.2776 2 C1 0.0735 0.2410 0.3868 C.2 1 noname 0.0409 3 N1 -0.6462 0.9733 -0.5323 N.3 1 noname 0.0657 4 N2 0.9215 0.9305 1.2262 N.3 1 noname 0.0839 5 C2 -0.5389 2.3459 -0.6277 C.2 1 noname -0.0143 6 C3 -1.5226 0.2969 -1.4054 C.3 1 noname 0.1136 7 C4 1.0618 2.3021 1.1678 C.2 1 noname 0.0798 8 O2 -1.2730 3.0025 -1.5510 O.3 1 noname -0.2741 9 C5 0.3302 3.0865 0.2273 C.2 1 noname 0.0837 10 O3 -0.8246 -0.0695 -2.5865 O.3 1 noname -0.3626 11 O4 1.8476 2.8700 1.9567 O.2 1 noname -0.2849 12 C6 0.4612 4.5383 0.1459 C.3 1 noname 0.0061 13 C7 -1.7073 -0.7508 -3.4659 C.3 1 noname 0.0716 14 C8 1.5251 4.8790 -0.7942 C.2 1 noname -0.0430 15 C9 -0.9552 -1.1456 -4.7384 C.3 1 noname 0.0667 16 C10 1.8359 6.2115 -1.0389 C.2 1 noname -0.0245 17 C11 2.2270 3.8709 -1.4446 C.2 1 noname -0.0663 18 O5 -1.8378 -1.8269 -5.6178 O.3 1 noname -0.3938 19 C12 2.8487 6.5359 -1.9339 C.2 1 noname 0.0016 20 C13 3.2398 4.1952 -2.3397 C.2 1 noname -0.0503 21 O6 3.1506 7.8301 -2.1716 O.3 1 noname -0.2716 22 C14 3.5507 5.5277 -2.5843 C.2 1 noname -0.0299 23 C15 2.3657 8.3082 -3.2540 C.3 1 noname 0.0784 24 C16 2.6923 9.7078 -3.5110 C.2 1 noname -0.0434 25 C17 1.7047 10.6811 -3.4134 C.2 1 noname -0.0497 26 C18 3.9907 10.0670 -3.8533 C.2 1 noname -0.0497 27 C19 2.0156 12.0136 -3.6580 C.2 1 noname -0.0585 28 C20 4.3015 11.3996 -4.0980 C.2 1 noname -0.0585 29 C21 3.3140 12.3728 -4.0003 C.2 1 noname -0.0611 30 H1 1.4584 0.4129 1.9074 H 1 noname 0.1418 31 H2 -1.8082 -0.6289 -0.9060 H 1 noname 0.0750 32 H3 -2.2873 1.0158 -1.6994 H 1 noname 0.0750 33 H4 -1.9084 3.5708 -1.1095 H 1 noname 0.2193 34 H5 -0.4684 4.9147 -0.2810 H 1 noname 0.0368 35 H6 0.7878 4.8803 1.1280 H 1 noname 0.0368 36 H7 -1.9901 -1.6648 -2.9435 H 1 noname 0.0591 37 H8 -2.4692 -0.0200 -3.7369 H 1 noname 0.0591 38 H9 -0.6724 -0.2317 -5.2608 H 1 noname 0.0587 39 H10 -0.1933 -1.8765 -4.4674 H 1 noname 0.0587 40 H11 1.2855 7.0021 -0.5289 H 1 noname 0.0653 41 H12 1.9833 2.8259 -1.2528 H 1 noname 0.0625 42 H13 -2.4804 -2.3229 -5.1052 H 1 noname 0.2101 43 H14 3.7903 3.4047 -2.8497 H 1 noname 0.0623 44 H15 4.3449 5.7821 -3.2862 H 1 noname 0.0650 45 H16 2.6739 7.7381 -4.1305 H 1 noname 0.0623 46 H17 1.3292 8.2743 -2.9186 H 1 noname 0.0623 47 H18 0.6865 10.3994 -3.1449 H 1 noname 0.0626 48 H19 4.7651 9.3038 -3.9299 H 1 noname 0.0626 49 H20 1.2411 12.7769 -3.5814 H 1 noname 0.0622 50 H21 5.3197 11.6812 -4.3664 H 1 noname 0.0622 51 H22 3.5577 13.4178 -4.1922 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 7 11 2 11 7 9 1 12 9 12 1 13 10 13 1 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 16 19 1 20 17 20 2 21 19 21 1 22 19 22 2 23 20 22 1 24 21 23 1 25 23 24 1 26 24 25 2 27 24 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 4 30 1 33 6 31 1 34 6 32 1 35 8 33 1 36 12 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 20 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 28 50 1 53 29 51 1 @SUBSTRUCTURE 1 noname 1