@MOLECULE 56841136 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.8228 -2.0301 -0.2007 O.3 1 noname -0.2512 2 O2 -2.3660 -3.8163 0.4106 O.2 1 noname -0.2531 3 N1 -1.6213 -1.5432 -0.1141 N.3 1 noname -0.0251 4 N2 -0.1447 -3.2340 -0.1481 N.2 1 noname -0.1243 5 C1 -0.3516 -1.1384 0.4693 C.3 1 noname 0.1422 6 C2 0.0821 0.2868 0.4503 C.2 1 noname -0.0405 7 C3 -0.6433 -1.4446 1.8667 C.2 1 noname -0.0405 8 C4 0.5275 -2.1653 0.0149 C.2 1 noname 0.0739 9 C5 -1.4803 -2.9937 0.0920 C.2 1 noname 0.0861 10 C6 0.9063 0.9037 -0.5592 C.2 1 noname -0.0478 11 C7 0.3834 -1.8209 2.7247 C.2 1 noname -0.0478 12 C8 -0.2407 0.9886 1.6623 C.2 1 noname -0.0478 13 C9 -1.9479 -1.3597 2.3390 C.2 1 noname -0.0478 14 C10 1.4910 2.1965 -0.3188 C.2 1 noname -0.0581 15 C11 0.1056 -2.1124 4.0551 C.2 1 noname -0.0581 16 C12 0.3272 2.2745 1.9176 C.2 1 noname -0.0581 17 C13 -2.2257 -1.6512 3.6694 C.2 1 noname -0.0581 18 C14 1.2028 2.8393 0.9310 C.2 1 noname -0.0610 19 C15 -1.1989 -2.0275 4.5275 C.2 1 noname -0.0610 20 H1 -2.3354 -1.0218 -0.5130 H 1 noname 0.1347 21 H2 1.0749 0.4239 -1.4433 H 1 noname 0.0626 22 H3 1.3407 -1.8832 2.3781 H 1 noname 0.0626 23 H4 -0.8759 0.5683 2.3407 H 1 noname 0.0626 24 H5 -2.7013 -1.0836 1.7093 H 1 noname 0.0626 25 H6 2.0905 2.6411 -1.0140 H 1 noname 0.0622 26 H7 0.8590 -2.3885 4.6848 H 1 noname 0.0622 27 H8 0.1157 2.7781 2.7790 H 1 noname 0.0622 28 H9 -3.1830 -1.5889 4.0160 H 1 noname 0.0622 29 H10 1.6405 3.7394 1.1274 H 1 noname 0.0622 30 H11 -1.4028 -2.2414 5.5037 H 1 noname 0.0622 31 H12 2.1936 -2.8836 -0.5080 H 1 noname 0.2196 @BOND 1 1 8 1 2 1 31 1 3 2 9 2 4 3 5 1 5 3 9 1 6 3 20 1 7 4 8 2 8 4 9 1 9 5 6 1 10 5 7 1 11 5 8 1 12 6 10 2 13 6 12 1 14 7 11 2 15 7 13 1 16 10 14 1 17 10 21 1 18 11 15 1 19 11 22 1 20 12 16 2 21 12 23 1 22 13 17 2 23 13 24 1 24 14 18 2 25 14 25 1 26 15 19 2 27 15 26 1 28 16 18 1 29 16 27 1 30 17 19 1 31 17 28 1 32 18 29 1 33 19 30 1 @SUBSTRUCTURE 1 noname 1