@MOLECULE 50305660 33 36 1 SMALL USER_CHARGES @ATOM 1 S1 -2.2722 -3.7721 0.2237 S.3 1 noname -0.1943 2 C1 -0.6115 -3.3462 -0.1854 C.2 1 noname 0.0468 3 C2 -2.4217 -5.2551 -0.7239 C.2 1 noname 0.0244 4 C3 0.0112 -2.1151 0.0032 C.2 1 noname 0.0528 5 C4 -0.1671 -4.4206 -0.9730 C.2 1 noname 0.0041 6 C5 -1.1384 -5.4123 -1.2541 C.2 1 noname -0.0167 7 N1 1.3528 -1.9939 -0.1906 N.2 1 noname -0.2270 8 N2 -0.7549 -1.0137 0.2544 N.2 1 noname -0.2084 9 C6 1.9983 -0.7875 -0.1835 C.2 1 noname 0.0482 10 C7 -0.1743 0.2147 0.2168 C.2 1 noname 0.0927 11 N3 3.3639 -0.8133 -0.2564 N.3 1 noname -0.0865 12 C8 1.1838 0.3633 -0.0249 C.2 1 noname 0.0342 13 N4 -0.7118 1.4321 0.3600 N.2 1 noname -0.1917 14 C9 4.0764 -0.5891 -1.5035 C.3 1 noname 0.0282 15 C10 4.0805 -1.2048 0.9498 C.3 1 noname 0.0282 16 N5 1.4665 1.6703 -0.0214 N.3 1 noname -0.0187 17 C11 0.3048 2.3158 0.2082 C.2 1 noname -0.0289 18 C12 5.2303 -1.6197 -1.7293 C.3 1 noname 0.0599 19 C13 4.8512 -2.5285 0.6781 C.3 1 noname 0.0599 20 O1 5.3218 -2.6648 -0.7105 O.3 1 noname -0.3786 21 H1 -3.2040 -5.9790 -0.9518 H 1 noname 0.0739 22 H2 0.8576 -4.4804 -1.3396 H 1 noname 0.0639 23 H3 -0.9023 -6.2815 -1.8679 H 1 noname 0.0631 24 H4 3.3321 -0.7563 -2.2821 H 1 noname 0.0459 25 H5 4.5338 0.3936 -1.3888 H 1 noname 0.0459 26 H6 4.8147 -0.4185 1.1252 H 1 noname 0.0459 27 H7 3.3128 -1.4100 1.6958 H 1 noname 0.0459 28 H8 2.3756 2.0867 -0.1637 H 1 noname 0.1539 29 H9 0.2020 3.3995 0.2633 H 1 noname 0.1014 30 H10 5.0001 -2.1581 -2.6487 H 1 noname 0.0580 31 H11 6.1681 -1.0715 -1.6390 H 1 noname 0.0580 32 H12 5.7604 -2.4948 1.2784 H 1 noname 0.0580 33 H13 4.1393 -3.3429 0.8123 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 2 7 4 8 1 8 5 6 1 9 7 9 1 10 8 10 2 11 9 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 1 17 12 16 1 18 13 17 2 19 14 18 1 20 15 19 1 21 16 17 1 22 18 20 1 23 19 20 1 24 3 21 1 25 5 22 1 26 6 23 1 27 14 24 1 28 14 25 1 29 15 26 1 30 15 27 1 31 16 28 1 32 17 29 1 33 18 30 1 34 18 31 1 35 19 32 1 36 19 33 1 @SUBSTRUCTURE 1 noname 1