@MOLECULE 50302285 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 4.6720 1.8130 3.8942 O.3 1 noname -0.3786 2 C1 4.4729 1.1597 2.6001 C.3 1 noname 0.0600 3 C2 3.6078 1.9408 4.8942 C.3 1 noname 0.0600 4 C3 3.2133 0.2575 2.4629 C.3 1 noname 0.0296 5 C4 2.2111 1.4089 4.4529 C.3 1 noname 0.0296 6 N1 2.4552 0.2067 3.6931 N.3 1 noname -0.0567 7 C5 2.0192 -0.9899 4.2144 C.2 1 noname 0.0918 8 N2 1.3232 -1.9027 3.4683 N.2 1 noname -0.2108 9 N3 2.2112 -1.2930 5.5300 N.2 1 noname -0.2298 10 C6 0.8114 -3.0338 4.0262 C.2 1 noname 0.0410 11 C7 1.8013 -2.4454 6.1310 C.2 1 noname 0.0168 12 C8 -0.0872 -3.6775 3.1519 C.2 1 noname 0.0557 13 C9 1.0629 -3.3737 5.3744 C.2 1 noname -0.0063 14 O2 0.1820 -3.8922 1.8386 O.3 1 noname -0.3539 15 C10 -1.4205 -4.0060 3.3942 C.2 1 noname 0.0179 16 C11 -0.9225 -4.3726 1.2340 C.2 1 noname 0.0576 17 C12 -1.9443 -4.4462 2.1857 C.2 1 noname 0.0092 18 C13 -1.0277 -4.7326 -0.1045 C.2 1 noname -0.0222 19 C14 -0.2513 -4.0882 -1.0606 C.2 1 noname -0.0039 20 C15 -1.9092 -5.7369 -0.4868 C.2 1 noname -0.0039 21 C16 -0.3566 -4.4482 -2.3990 C.2 1 noname 0.0408 22 C17 -2.0144 -6.0969 -1.8252 C.2 1 noname 0.0408 23 O3 0.3974 -3.8223 -3.3276 O.3 1 noname -0.2650 24 C18 -1.2381 -5.4526 -2.7813 C.2 1 noname 0.0587 25 O4 -2.8706 -7.0724 -2.1965 O.3 1 noname -0.2650 26 C19 1.6273 -4.5148 -3.4838 C.3 1 noname 0.0424 27 O5 -1.3403 -5.8022 -4.0813 O.3 1 noname -0.2651 28 C20 -2.2053 -8.3263 -2.1574 C.3 1 noname 0.0424 29 H1 4.3369 1.9882 1.9051 H 1 noname 0.0580 30 H2 5.3365 0.5019 2.5017 H 1 noname 0.0580 31 H3 3.9370 1.3096 5.7196 H 1 noname 0.0580 32 H4 3.5022 3.0160 5.0388 H 1 noname 0.0580 33 H5 2.5467 0.7295 1.7410 H 1 noname 0.0459 34 H6 3.5558 -0.7646 2.3012 H 1 noname 0.0459 35 H7 1.6593 1.1003 5.3408 H 1 noname 0.0459 36 H8 1.7698 2.1233 3.7579 H 1 noname 0.0459 37 H9 2.0546 -2.6182 7.1770 H 1 noname 0.0841 38 H10 0.7047 -4.3066 5.8098 H 1 noname 0.0662 39 H11 -1.9504 -3.9329 4.3439 H 1 noname 0.0652 40 H12 -2.9660 -4.7859 2.0159 H 1 noname 0.0651 41 H13 0.4399 -3.3005 -0.7608 H 1 noname 0.0658 42 H14 -2.5180 -6.2423 0.2630 H 1 noname 0.0658 43 H15 2.0405 -4.7474 -2.5024 H 1 noname 0.0535 44 H16 1.4561 -5.4397 -4.0345 H 1 noname 0.0535 45 H17 2.3293 -3.8887 -4.0345 H 1 noname 0.0535 46 H18 -1.3461 -6.7593 -4.1557 H 1 noname 0.2184 47 H19 -2.0484 -8.6221 -1.1201 H 1 noname 0.0535 48 H20 -2.8146 -9.0768 -2.6610 H 1 noname 0.0535 49 H21 -1.2423 -8.2426 -2.6610 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 16 17 2 21 18 19 2 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 1 30 24 27 1 31 25 28 1 32 2 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 17 40 1 44 19 41 1 45 20 42 1 46 26 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1