@MOLECULE 62799987 33 34 1 SMALL USER_CHARGES @ATOM 1 S1 -0.2213 0.3368 0.0974 S.3 1 noname -0.2065 2 O1 3.3605 2.2646 1.6258 O.2 1 noname -0.2741 3 O2 8.7746 4.1149 7.1274 O.3 1 noname -0.2177 4 O3 7.9746 2.5050 5.7706 O.2 1 noname -0.2544 5 N1 5.3798 2.1378 0.6565 N.3 1 noname -0.1386 6 N2 1.2533 2.2285 -0.0639 N.2 1 noname -0.2310 7 N3 -1.0096 3.0387 0.3587 N.3 1 noname -0.0911 8 C1 5.9493 2.7564 1.6999 C.2 1 noname -0.0217 9 C2 7.1308 4.0396 3.8646 C.2 1 noname -0.0510 10 C3 3.4397 1.2310 -0.4824 C.3 1 noname 0.0649 11 C4 7.3181 2.9980 1.7021 C.2 1 noname -0.0343 12 C5 5.1712 3.1564 2.7801 C.2 1 noname -0.0343 13 C6 7.9089 3.6396 2.7845 C.2 1 noname -0.0469 14 C7 5.7620 3.7980 3.8624 C.2 1 noname -0.0469 15 C8 7.7513 4.7135 5.0014 C.3 1 noname 0.0586 16 C9 4.0602 1.9049 0.6544 C.2 1 noname 0.1318 17 C10 2.0053 1.0969 -0.2450 C.2 1 noname 0.0355 18 C11 1.4365 -0.1919 -0.2092 C.2 1 noname 0.0181 19 C12 8.1721 3.7205 5.9855 C.2 1 noname 0.1371 20 C13 -0.0743 2.1009 0.1556 C.2 1 noname 0.0922 21 H1 3.6051 1.8168 -1.3866 H 1 noname 0.0427 22 H2 3.8818 0.2421 -0.6041 H 1 noname 0.0427 23 H3 7.8891 2.7044 0.9095 H 1 noname 0.0639 24 H4 4.1668 2.9791 2.7785 H 1 noname 0.0639 25 H5 5.9228 1.8587 -0.0972 H 1 noname 0.1371 26 H6 8.9134 3.8169 2.7861 H 1 noname 0.0626 27 H7 5.1910 4.0915 4.6550 H 1 noname 0.0626 28 H8 7.0323 5.3944 5.4569 H 1 noname 0.0422 29 H9 8.6195 5.2772 4.6600 H 1 noname 0.0422 30 H10 1.8451 -1.1196 -0.3223 H 1 noname 0.0759 31 H11 -1.8720 2.6132 0.4852 H 1 noname 0.1266 32 H12 -1.0494 3.6277 -0.4110 H 1 noname 0.1266 33 H13 8.6701 3.5847 7.9449 H 1 noname 0.2213 @BOND 1 1 18 1 2 1 20 1 3 2 16 2 4 3 19 1 5 3 33 1 6 4 19 2 7 5 8 1 8 5 16 1 9 5 25 1 10 6 17 1 11 6 20 2 12 7 20 1 13 7 31 1 14 7 32 1 15 8 11 2 16 8 12 1 17 9 13 2 18 9 14 1 19 9 15 1 20 10 16 1 21 10 17 1 22 10 21 1 23 10 22 1 24 11 13 1 25 11 23 1 26 12 14 2 27 12 24 1 28 13 26 1 29 14 27 1 30 15 19 1 31 15 28 1 32 15 29 1 33 17 18 2 34 18 30 1 @SUBSTRUCTURE 1 noname 1