@MOLECULE DB01413 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 1.8032 -0.3074 2.0864 S.3 1 noname -0.1350 2 C1 1.2243 0.3056 0.4649 C.3 1 noname 0.0915 3 C2 2.0017 -2.1246 1.7877 C.3 1 noname 0.0235 4 N1 0.2969 -0.6462 -0.0081 N.3 1 noname 0.0335 5 C3 0.1395 1.4013 0.2953 C.3 1 noname 0.1143 6 C4 1.0535 -2.7178 0.8365 C.2 1 noname -0.0027 7 C5 0.3394 -2.0139 -0.0944 C.2 1 noname -0.0563 8 C6 -0.6798 0.2757 -0.1218 C.2 1 noname 0.0800 9 N2 -0.2763 2.0947 1.4718 N.3 1 noname -0.0539 10 C7 0.9906 -4.1668 1.0071 C.3 1 noname 0.0141 11 C8 -0.4016 -2.5694 -1.1567 C.2 1 noname -0.0340 12 O1 -1.8859 0.2293 -0.4522 O.2 1 noname -0.2833 13 C9 0.1502 3.3437 1.8075 C.2 1 noname 0.0703 14 N3 0.0099 -4.7908 1.9491 N.4 1 noname 0.0135 15 O2 -0.7091 -1.8795 -2.1540 O.2 1 noname -0.4586 16 O3 -0.8436 -3.8415 -1.2750 O.3 1 noname -0.4586 17 O4 0.9587 3.9308 1.0404 O.2 1 noname -0.2787 18 C10 -0.2342 3.9186 3.0322 C.2 1 noname 0.1151 19 C11 0.0387 -6.2253 1.6056 C.3 1 noname -0.0098 20 C12 -1.3988 -4.4176 1.6887 C.3 1 noname -0.0098 21 C13 0.4000 -4.6074 3.3874 C.3 1 noname -0.0209 22 N4 -1.4302 3.7137 3.4990 N.2 1 noname -0.1631 23 C14 0.6319 4.7820 3.7499 C.2 1 noname 0.0598 24 C15 -1.3612 -6.8305 1.8306 C.3 1 noname 0.0016 25 C16 -2.3179 -5.6491 1.7694 C.3 1 noname 0.0016 26 O5 -2.4224 3.1228 2.9351 O.3 1 noname -0.1945 27 N5 0.1338 5.5439 4.7816 N.2 1 noname -0.2161 28 C17 2.0171 4.9969 3.4839 C.2 1 noname 0.0500 29 C18 -2.7002 1.8241 3.4902 C.3 1 noname 0.0662 30 C19 0.9274 6.4323 5.4393 C.2 1 noname 0.0986 31 S2 2.4664 6.2696 4.6196 S.3 1 noname -0.1832 32 N6 0.6545 7.2357 6.4816 N.3 1 noname -0.0904 33 H1 2.0932 0.5900 -0.1286 H 1 noname 0.0614 34 H2 2.9459 -2.3136 1.2769 H 1 noname 0.0430 35 H3 1.7521 -2.6769 2.6937 H 1 noname 0.0430 36 H4 0.2308 2.3294 -0.2691 H 1 noname 0.0592 37 H5 -0.9241 1.6675 2.1184 H 1 noname 0.1323 38 H6 0.6998 -4.5303 0.0215 H 1 noname 0.0993 39 H7 1.9689 -4.4213 1.4150 H 1 noname 0.0993 40 H8 0.2511 -6.2755 0.5376 H 1 noname 0.0940 41 H9 0.7177 -6.6926 2.3188 H 1 noname 0.0940 42 H10 -1.6835 -3.7502 2.5021 H 1 noname 0.0940 43 H11 -1.4258 -4.0634 0.6582 H 1 noname 0.0940 44 H12 0.5272 -5.5831 3.8566 H 1 noname 0.0902 45 H13 1.3369 -4.0531 3.4420 H 1 noname 0.0902 46 H14 -0.3810 -4.0531 3.9078 H 1 noname 0.0902 47 H15 -1.5862 -7.4786 0.9836 H 1 noname 0.0335 48 H16 -1.3955 -7.2277 2.8450 H 1 noname 0.0335 49 H17 -2.8543 -5.6082 2.7174 H 1 noname 0.0335 50 H18 -2.8710 -5.7192 0.8328 H 1 noname 0.0335 51 H19 2.5297 4.4174 2.7160 H 1 noname 0.0764 52 H20 -2.6874 1.8837 4.5785 H 1 noname 0.0558 53 H21 -3.6820 1.4886 3.1562 H 1 noname 0.0558 54 H22 -1.9414 1.1163 3.1562 H 1 noname 0.0558 55 H23 1.3981 7.5376 7.0948 H 1 noname 0.1266 56 H24 -0.2942 7.5376 6.6517 H 1 noname 0.1266 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 1 15 10 14 1 16 11 15 2 17 11 16 1 18 13 17 2 19 13 18 1 20 14 19 1 21 14 20 1 22 14 21 1 23 18 22 2 24 18 23 1 25 19 24 1 26 20 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 25 1 31 26 29 1 32 27 30 2 33 28 31 1 34 30 32 1 35 30 31 1 36 2 33 1 37 3 34 1 38 3 35 1 39 5 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 21 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 32 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1