@MOLECULE 76963416 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 2.1501 3.7427 -0.2574 S.3 1 noname 0.0000 2 S2 4.7187 3.6875 3.5552 S.3 1 noname 0.0000 3 O1 6.5857 -1.7223 0.4722 O.3 1 noname 0.0000 4 N1 4.8965 0.3283 -1.9247 N.3 1 noname 0.0000 5 C1 5.1290 -1.0457 -1.3977 C.3 1 noname 0.0000 6 C2 3.9768 1.0909 -1.0372 C.3 1 noname 0.0000 7 C3 5.3354 -1.1426 0.1476 C.3 1 noname 0.0000 8 C4 5.2888 0.2329 0.8904 C.3 1 noname 0.0000 9 C5 4.5652 1.3655 0.2905 C.2 1 noname 0.0000 10 C6 4.3213 0.2448 -3.2662 C.3 1 noname 0.0000 11 C7 6.1840 1.0209 -1.9127 C.3 1 noname 0.0000 12 C8 4.5062 2.5773 0.9134 C.2 1 noname 0.0000 13 C9 5.2446 2.8760 2.0832 C.2 1 noname 0.0000 14 C10 3.7696 3.6880 0.4404 C.2 1 noname 0.0000 15 C11 6.6556 -3.0322 -0.0717 C.3 1 noname 0.0000 16 C12 4.1095 5.0587 0.4771 C.2 1 noname 0.0000 17 C13 6.6357 2.9746 2.1741 C.2 1 noname 0.0000 18 C14 3.1844 5.9987 -0.0022 C.2 1 noname 0.0000 19 C15 7.1656 3.7347 3.2385 C.2 1 noname 0.0000 20 C16 1.9809 5.4816 -0.4943 C.2 1 noname 0.0000 21 C17 6.2541 4.3322 4.1063 C.2 1 noname 0.0000 22 H1 4.3045 -1.6935 -1.6955 H 1 noname 0.0000 23 H2 5.9931 -1.4795 -1.9010 H 1 noname 0.0000 24 H3 3.0468 0.5358 -0.9146 H 1 noname 0.0000 25 H4 3.7103 2.0555 -1.4692 H 1 noname 0.0000 26 H5 4.5446 -1.7524 0.5845 H 1 noname 0.0000 27 H6 4.9435 0.0819 1.9132 H 1 noname 0.0000 28 H7 6.3096 0.5973 1.0054 H 1 noname 0.0000 29 H8 4.1511 1.2501 -3.6518 H 1 noname 0.0000 30 H9 3.3740 -0.2927 -3.2226 H 1 noname 0.0000 31 H10 6.0550 2.0342 -2.2930 H 1 noname 0.0000 32 H11 6.5652 1.0615 -0.8923 H 1 noname 0.0000 33 H12 6.8916 0.4833 -2.5438 H 1 noname 0.0000 34 H13 5.0098 -0.2851 -3.9244 H 1 noname 0.0000 35 H14 7.6182 -3.4784 0.1782 H 1 noname 0.0000 36 H15 5.8535 -3.6417 0.3445 H 1 noname 0.0000 37 H16 6.5489 -2.9818 -1.1553 H 1 noname 0.0000 38 H17 7.2446 2.5147 1.4972 H 1 noname 0.0000 39 H18 5.0116 5.3599 0.8456 H 1 noname 0.0000 40 H19 8.1718 3.8420 3.3668 H 1 noname 0.0000 41 H20 3.3779 7.0001 0.0075 H 1 noname 0.0000 42 H21 6.4345 4.9824 4.8712 H 1 noname 0.0000 43 H22 1.1926 5.9900 -0.8951 H 1 noname 0.0000 @BOND 1 1 14 1 2 1 20 1 3 2 13 1 4 2 21 1 5 7 3 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 10 1 10 4 11 1 11 5 7 1 12 5 22 1 13 5 23 1 14 6 9 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 8 9 1 20 8 27 1 21 8 28 1 22 9 12 2 23 10 29 1 24 10 30 1 25 10 34 1 26 11 31 1 27 11 32 1 28 11 33 1 29 12 13 1 30 12 14 1 31 13 17 2 32 14 16 2 33 15 35 1 34 15 36 1 35 15 37 1 36 16 18 1 37 16 39 1 38 17 19 1 39 17 38 1 40 18 20 2 41 18 41 1 42 19 21 2 43 19 40 1 44 20 43 1 45 21 42 1 @SUBSTRUCTURE 1 noname 1