@MOLECULE DB02656 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 2.0446 -1.0649 0.5455 O.2 1 noname -0.2932 2 C1 1.4562 -0.0326 0.1576 C.2 1 noname 0.0917 3 C2 0.2961 -0.1460 -0.6502 C.2 1 noname 0.0208 4 C3 1.9497 1.2302 0.5255 C.2 1 noname 0.0683 5 C4 -0.3845 1.0416 -1.1061 C.2 1 noname 0.0498 6 C5 -0.2157 -1.4221 -1.0099 C.2 1 noname -0.0131 7 C6 1.2270 2.3649 0.0518 C.2 1 noname -0.0514 8 O2 0.1072 2.2436 -0.7195 O.3 1 noname -0.1938 9 C7 -1.5323 1.0189 -1.9262 C.2 1 noname 0.0076 10 C8 -1.3841 -1.4614 -1.8255 C.2 1 noname -0.0518 11 N1 1.6167 3.6441 0.2063 N.3 1 noname -0.1049 12 C9 -2.1463 2.1861 -2.3652 C.2 1 noname -0.0385 13 C10 -2.0240 -0.2682 -2.2774 C.2 1 noname -0.0235 14 C11 1.1899 4.4234 1.3532 C.3 1 noname 0.0286 15 C12 2.1905 4.2583 -0.9671 C.3 1 noname 0.0286 16 C13 -3.2758 2.1161 -3.1723 C.2 1 noname -0.0423 17 C14 -1.6308 3.4234 -1.9970 C.2 1 noname -0.0423 18 C15 0.8007 5.9038 0.9996 C.3 1 noname 0.0599 19 C16 1.2385 5.3828 -1.4814 C.3 1 noname 0.0599 20 C17 -3.8898 3.2833 -3.6112 C.2 1 noname -0.0561 21 C18 -2.2448 4.5906 -2.4359 C.2 1 noname -0.0561 22 O3 0.6130 6.1841 -0.4305 O.3 1 noname -0.3786 23 C19 -3.3743 4.5206 -3.2430 C.2 1 noname -0.0558 24 H1 2.8427 1.3244 1.1434 H 1 noname 0.0702 25 H2 0.2702 -2.3376 -0.6725 H 1 noname 0.0631 26 H3 -1.7986 -2.4283 -2.1108 H 1 noname 0.0623 27 H4 -2.9109 -0.3418 -2.9068 H 1 noname 0.0630 28 H5 0.2853 3.9226 1.6982 H 1 noname 0.0459 29 H6 2.0698 4.4628 1.9953 H 1 noname 0.0459 30 H7 3.1147 4.7258 -0.6272 H 1 noname 0.0459 31 H8 2.2230 3.4709 -1.7201 H 1 noname 0.0459 32 H9 -3.6801 1.1459 -3.4610 H 1 noname 0.0629 33 H10 -0.7451 3.4783 -1.3641 H 1 noname 0.0629 34 H11 -0.1812 6.0842 1.4372 H 1 noname 0.0580 35 H12 1.6473 6.5285 1.2843 H 1 noname 0.0580 36 H13 1.8557 6.0933 -2.0314 H 1 noname 0.0580 37 H14 0.4033 4.8884 -1.9774 H 1 noname 0.0580 38 H15 -4.7756 3.2284 -4.2441 H 1 noname 0.0622 39 H16 -1.8406 5.5608 -2.1472 H 1 noname 0.0622 40 H17 -3.8558 5.4359 -3.5872 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 7 8 1 12 9 12 1 13 9 13 2 14 10 13 1 15 11 14 1 16 11 15 1 17 12 16 2 18 12 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 19 22 1 25 20 23 2 26 21 23 1 27 4 24 1 28 6 25 1 29 10 26 1 30 13 27 1 31 14 28 1 32 14 29 1 33 15 30 1 34 15 31 1 35 16 32 1 36 17 33 1 37 18 34 1 38 18 35 1 39 19 36 1 40 19 37 1 41 20 38 1 42 21 39 1 43 23 40 1 @SUBSTRUCTURE 1 noname 1