@MOLECULE 50343218 40 43 1 SMALL USER_CHARGES @ATOM 1 S1 1.1606 -1.4669 -1.7910 S.3 1 noname -0.1494 2 C1 0.9787 -1.0312 -3.4967 C.2 1 noname 0.1125 3 C2 -0.5311 -1.3057 -1.3564 C.2 1 noname 0.0502 4 N1 -0.3561 -0.8047 -3.6217 N.2 1 noname -0.1898 5 N2 1.9281 -0.9451 -4.4384 N.3 1 noname -0.0936 6 C3 -1.1889 -0.9344 -2.5487 C.2 1 noname 0.0420 7 C4 -1.2000 -1.4748 -0.1468 C.2 1 noname 0.0150 8 C5 1.6005 -0.5968 -5.6902 C.2 1 noname 0.1372 9 C6 -2.5884 -0.7186 -2.6104 C.2 1 noname -0.0003 10 C7 -2.6255 -1.2612 -0.1522 C.2 1 noname -0.0142 11 O1 2.4862 -0.5165 -6.5687 O.2 1 noname -0.2752 12 C8 0.2092 -0.3110 -6.0280 C.3 1 noname 0.0099 13 C9 -3.2928 -0.8917 -1.3843 C.2 1 noname -0.0153 14 C10 -3.3933 -1.4167 1.0677 C.2 1 noname 0.0423 15 N3 -4.7590 -1.2139 1.0545 N.2 1 noname -0.1811 16 C11 -2.7500 -1.7832 2.3051 C.2 1 noname 0.0013 17 C12 -5.5767 -1.3329 2.1389 C.2 1 noname 0.1259 18 C13 -3.5761 -1.9091 3.4266 C.2 1 noname 0.0262 19 O2 -6.9097 -1.1260 2.0853 O.3 1 noname -0.1513 20 N4 -4.9188 -1.6817 3.2866 N.2 1 noname -0.1943 21 C14 -7.5341 -2.2875 1.7966 C.2 1 noname 0.0060 22 C15 -8.9194 -2.3236 1.6882 C.2 1 noname -0.0187 23 C16 -6.7918 -3.4474 1.6077 C.2 1 noname -0.0187 24 C17 -9.5624 -3.5196 1.3910 C.2 1 noname -0.0493 25 C18 -7.4347 -4.6434 1.3105 C.2 1 noname -0.0493 26 C19 -8.8200 -4.6795 1.2021 C.2 1 noname -0.0638 27 H1 2.8906 -1.1428 -4.2047 H 1 noname 0.1394 28 H2 -0.6434 -1.7564 0.7471 H 1 noname 0.0645 29 H3 -3.0888 -0.4387 -3.5374 H 1 noname 0.0646 30 H4 -0.3700 -0.1920 -5.1123 H 1 noname 0.0324 31 H5 0.1585 0.6080 -6.6120 H 1 noname 0.0324 32 H6 -0.1997 -1.1356 -6.6120 H 1 noname 0.0324 33 H7 -4.3718 -0.7371 -1.3891 H 1 noname 0.0630 34 H8 -1.6775 -1.9588 2.3898 H 1 noname 0.0661 35 H9 -3.1763 -2.1826 4.4031 H 1 noname 0.0841 36 H10 -9.5016 -1.4141 1.8363 H 1 noname 0.0650 37 H11 -5.7055 -3.4191 1.6927 H 1 noname 0.0650 38 H12 -10.6487 -3.5479 1.3060 H 1 noname 0.0623 39 H13 -6.8526 -5.5529 1.1624 H 1 noname 0.0623 40 H14 -9.3242 -5.6173 0.9691 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 5 27 1 31 7 28 1 32 9 29 1 33 12 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 16 34 1 38 18 35 1 39 22 36 1 40 23 37 1 41 24 38 1 42 25 39 1 43 26 40 1 @SUBSTRUCTURE 1 noname 1