@MOLECULE 117587600 54 56 1 SMALL USER_CHARGES @ATOM 1 S1 -9.2783 -1.4503 0.4094 S.2 1 noname -0.1488 2 O1 -2.0336 -4.9199 1.1504 O.3 1 noname -0.2702 3 O2 -1.3936 1.3581 -0.1061 O.2 1 noname -0.2520 4 N1 1.3467 -0.0522 -0.1586 N.3 1 noname 0.0091 5 N2 -0.8679 -2.5023 0.8526 N.3 1 noname 0.0816 6 N3 2.1814 -1.0515 -0.0979 N.2 1 noname -0.2894 7 N4 -2.2627 -0.6303 0.4624 N.2 1 noname -0.1555 8 C1 0.1994 -1.8025 0.3997 C.2 1 noname 0.0595 9 C2 1.5257 -2.1733 0.2428 C.2 1 noname 0.0449 10 C3 0.0805 -0.4521 0.0869 C.2 1 noname -0.0286 11 C4 2.0771 -3.5305 0.3960 C.3 1 noname 0.0521 12 C5 -2.1177 -1.9550 0.8244 C.2 1 noname 0.0258 13 C6 -3.2542 -2.7408 1.1729 C.2 1 noname -0.0005 14 C7 3.0687 -3.6203 1.5668 C.3 1 noname -0.0505 15 C8 -1.1969 0.1418 0.1149 C.2 1 noname 0.1189 16 C9 -5.6784 -2.8570 1.6995 C.2 1 noname -0.0566 17 C10 -4.5299 -2.1235 1.3191 C.2 1 noname -0.0227 18 C11 -3.1764 -4.1636 1.3304 C.2 1 noname 0.0223 19 C12 1.7597 1.2802 -0.4013 C.3 1 noname -0.0274 20 C13 -6.9863 -2.1715 1.8414 C.3 1 noname 0.0038 21 C14 3.6042 -5.0496 1.6733 C.3 1 noname -0.0650 22 C15 -5.5609 -4.2480 1.9310 C.2 1 noname -0.0403 23 C16 -4.3184 -4.8911 1.7527 C.2 1 noname -0.0219 24 C17 -7.7448 -2.1764 0.5146 C.2 1 noname 0.0565 25 C18 -7.1645 -2.7919 -0.6384 C.3 1 noname -0.0240 26 C19 -1.7394 -5.1741 -0.2484 C.3 1 noname 0.0506 27 C20 -6.3395 -1.7581 -1.4076 C.3 1 noname -0.0608 28 C21 -0.4648 -6.0135 -0.3570 C.3 1 noname -0.0410 29 H1 1.2629 -4.2377 0.5544 H 1 noname 0.0332 30 H2 2.6542 -3.8058 -0.4868 H 1 noname 0.0332 31 H3 -0.7131 -3.4141 1.1630 H 1 noname 0.0653 32 H4 2.5617 -3.3523 2.4938 H 1 noname 0.0267 33 H5 3.8976 -2.9337 1.3944 H 1 noname 0.0267 34 H6 -4.6351 -1.1147 1.1294 H 1 noname 0.0633 35 H7 2.2615 1.3348 -1.3674 H 1 noname 0.0453 36 H8 0.8886 1.9353 -0.4068 H 1 noname 0.0453 37 H9 2.4470 1.5962 0.3835 H 1 noname 0.0453 38 H10 -7.5811 -2.6775 2.6018 H 1 noname 0.0371 39 H11 -6.8780 -1.1211 2.1116 H 1 noname 0.0371 40 H12 4.3074 -5.1132 2.5036 H 1 noname 0.0230 41 H13 2.7753 -5.7362 1.8457 H 1 noname 0.0230 42 H14 4.1112 -5.3176 0.7463 H 1 noname 0.0230 43 H15 -6.3839 -4.8122 2.2052 H 1 noname 0.0626 44 H16 -4.2591 -5.9002 1.9384 H 1 noname 0.0650 45 H17 -7.9557 -3.1769 -1.2817 H 1 noname 0.0318 46 H18 -6.5187 -3.6125 -0.3260 H 1 noname 0.0318 47 H19 -2.5702 -5.7146 -0.7020 H 1 noname 0.0568 48 H20 -1.5957 -4.2265 -0.7675 H 1 noname 0.0568 49 H21 -5.8972 -2.2273 -2.2864 H 1 noname 0.0234 50 H22 -6.9853 -0.9375 -1.7200 H 1 noname 0.0234 51 H23 -5.5483 -1.3731 -0.7642 H 1 noname 0.0234 52 H24 -0.2439 -6.2044 -1.4072 H 1 noname 0.0254 53 H25 -0.6085 -6.9612 0.1621 H 1 noname 0.0254 54 H26 0.3660 -5.4731 0.0966 H 1 noname 0.0254 @BOND 1 1 24 2 2 2 18 1 3 2 26 1 4 3 15 2 5 4 6 1 6 4 10 1 7 4 19 1 8 5 8 1 9 5 12 1 10 5 31 1 11 6 9 2 12 7 12 2 13 7 15 1 14 8 9 1 15 8 10 2 16 9 11 1 17 10 15 1 18 11 14 1 19 11 29 1 20 11 30 1 21 12 13 1 22 13 17 1 23 13 18 2 24 14 21 1 25 14 32 1 26 14 33 1 27 16 17 2 28 16 20 1 29 16 22 1 30 17 34 1 31 18 23 1 32 19 35 1 33 19 36 1 34 19 37 1 35 20 24 1 36 20 38 1 37 20 39 1 38 21 40 1 39 21 41 1 40 21 42 1 41 22 23 2 42 22 43 1 43 23 44 1 44 24 25 1 45 25 27 1 46 25 45 1 47 25 46 1 48 26 28 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @SUBSTRUCTURE 1 noname 1