@MOLECULE 72941796 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9903 2.2567 -5.1988 O.3 1 noname -0.2872 2 O2 -10.3417 -3.5754 -2.2557 O.3 1 noname -0.2871 3 N1 -4.0282 -1.7663 1.7607 N.3 1 noname -0.3138 4 C1 -2.7064 -1.8781 1.1460 C.3 1 noname 0.0043 5 C2 -2.6349 -0.9644 -0.0792 C.3 1 noname -0.0340 6 C3 -1.2517 -1.0814 -0.7226 C.3 1 noname 0.0040 7 C4 -5.0503 -2.1656 0.7947 C.3 1 noname -0.0005 8 C5 -1.6368 -1.4602 2.1569 C.3 1 noname -0.0497 9 C6 -6.4336 -2.0486 1.4380 C.3 1 noname 0.0108 10 C7 -1.1834 -0.2096 -1.8917 C.2 1 noname -0.0692 11 C8 -7.4543 -2.4474 0.4733 C.2 1 noname -0.0684 12 C9 -0.7522 1.1047 -1.7543 C.2 1 noname -0.0549 13 C10 -1.5497 -0.6938 -3.1421 C.2 1 noname -0.0549 14 C11 -8.7969 -2.4234 0.8322 C.2 1 noname -0.0536 15 C12 -7.0834 -2.8511 -0.8040 C.2 1 noname -0.0536 16 C13 -0.6872 1.9347 -2.8674 C.2 1 noname -0.0340 17 C14 -1.4847 0.1363 -4.2551 C.2 1 noname -0.0340 18 C15 -1.0534 1.4505 -4.1178 C.2 1 noname -0.0098 19 C16 -9.7687 -2.8030 -0.0863 C.2 1 noname -0.0336 20 C17 -8.0552 -3.2307 -1.7225 C.2 1 noname -0.0336 21 C18 -9.3979 -3.2067 -1.3636 C.2 1 noname -0.0086 22 H1 -2.5340 -2.9100 0.8402 H 1 noname 0.0462 23 H2 -3.3970 -1.2621 -0.7994 H 1 noname 0.0285 24 H3 -2.8073 0.0675 0.2266 H 1 noname 0.0285 25 H4 -1.0793 -2.1133 -1.0283 H 1 noname 0.0316 26 H5 -0.4896 -0.7837 -0.0023 H 1 noname 0.0316 27 H6 -4.0760 -2.3766 2.5791 H 1 noname 0.1224 28 H7 -4.9994 -1.5147 -0.0781 H 1 noname 0.0431 29 H8 -4.8779 -3.1975 0.4889 H 1 noname 0.0431 30 H9 -0.6513 -1.5435 1.6986 H 1 noname 0.0246 31 H10 -1.8092 -0.4283 2.4627 H 1 noname 0.0246 32 H11 -1.6877 -2.1111 3.0298 H 1 noname 0.0246 33 H12 -6.6060 -1.0167 1.7438 H 1 noname 0.0329 34 H13 -6.4845 -2.6995 2.3109 H 1 noname 0.0329 35 H14 -0.4834 1.4600 -0.8368 H 1 noname 0.0626 36 H15 -1.8662 -1.6582 -3.2428 H 1 noname 0.0626 37 H16 -9.0691 -2.1271 1.7695 H 1 noname 0.0626 38 H17 -6.0982 -2.8687 -1.0674 H 1 noname 0.0626 39 H18 -0.3707 2.8992 -2.7666 H 1 noname 0.0650 40 H19 -1.7535 -0.2190 -5.1727 H 1 noname 0.0650 41 H20 -10.7540 -2.7854 0.1771 H 1 noname 0.0650 42 H21 -7.7831 -3.5269 -2.6598 H 1 noname 0.0650 43 H22 -0.6690 3.1420 -4.9278 H 1 noname 0.2181 44 H23 -11.2277 -3.5005 -1.8436 H 1 noname 0.2181 @BOND 1 1 18 1 2 1 43 1 3 2 21 1 4 2 44 1 5 4 3 1 6 3 7 1 7 3 27 1 8 4 5 1 9 4 8 1 10 4 22 1 11 5 6 1 12 5 23 1 13 5 24 1 14 6 10 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 28 1 19 7 29 1 20 8 30 1 21 8 31 1 22 8 32 1 23 9 11 1 24 9 33 1 25 9 34 1 26 10 12 2 27 10 13 1 28 11 14 2 29 11 15 1 30 12 16 1 31 12 35 1 32 13 17 2 33 13 36 1 34 14 19 1 35 14 37 1 36 15 20 2 37 15 38 1 38 16 18 2 39 16 39 1 40 17 18 1 41 17 40 1 42 19 21 2 43 19 41 1 44 20 21 1 45 20 42 1 @SUBSTRUCTURE 1 noname 1