@MOLECULE 71587392 44 44 1 SMALL USER_CHARGES @ATOM 1 S1 0.9826 -1.4336 -0.9488 S.3 1 noname -0.1831 2 O1 3.6711 3.6747 0.6575 O.3 1 noname -0.1805 3 O2 6.4254 -1.0294 1.8297 O.3 1 noname -0.2134 4 O3 8.3598 -0.0910 2.1995 O.2 1 noname -0.2489 5 O4 5.0478 0.8425 -1.6435 O.2 1 noname -0.2787 6 O5 5.6366 4.0525 3.5786 O.3 1 noname -0.2090 7 O6 5.9164 4.7539 1.4850 O.2 1 noname -0.2432 8 N1 5.7161 1.3401 0.4774 N.3 1 noname -0.0538 9 N2 7.7250 3.0483 -0.6584 N.3 1 noname -0.3260 10 N3 2.9842 2.6551 0.2865 N.2 1 noname -0.1570 11 N4 1.1286 1.0574 -0.8882 N.2 1 noname -0.2161 12 N5 -1.0813 0.3361 -1.4868 N.3 1 noname -0.0904 13 C1 7.0992 0.8815 0.3908 C.3 1 noname 0.1152 14 C2 8.1502 2.0655 0.3544 C.3 1 noname 0.0267 15 C3 8.3261 2.8179 1.7109 C.3 1 noname -0.0479 16 C4 3.6884 4.0765 2.0590 C.3 1 noname 0.1776 17 C5 7.3292 -0.0881 1.5065 C.2 1 noname 0.1448 18 C6 4.7520 1.2597 -0.4980 C.2 1 noname 0.0704 19 C7 3.4018 1.5570 -0.2424 C.2 1 noname 0.1161 20 C8 3.0450 5.4581 2.2252 C.3 1 noname -0.0236 21 C9 2.9378 3.1847 3.1103 C.3 1 noname -0.0236 22 C10 5.1290 4.2944 2.3463 C.2 1 noname 0.1528 23 C11 2.3921 0.6470 -0.5540 C.2 1 noname 0.0598 24 C12 2.5398 -0.7590 -0.5202 C.2 1 noname 0.0501 25 C13 0.1973 0.1207 -1.1489 C.2 1 noname 0.0986 26 H1 7.2429 0.2941 -0.5281 H 1 noname 0.0594 27 H2 9.1004 1.6860 -0.0237 H 1 noname 0.0481 28 H3 5.4141 1.6619 1.3404 H 1 noname 0.1323 29 H4 9.1012 2.3582 2.3435 H 1 noname 0.0247 30 H5 7.3795 2.8225 2.2522 H 1 noname 0.0247 31 H6 8.6504 3.8377 1.5035 H 1 noname 0.0247 32 H7 8.3972 3.8175 -0.6900 H 1 noname 0.1187 33 H8 6.8020 3.4123 -0.4134 H 1 noname 0.1187 34 H9 3.0480 3.6221 4.1025 H 1 noname 0.0266 35 H10 1.8802 3.1312 2.8522 H 1 noname 0.0266 36 H11 3.3641 2.1815 3.1061 H 1 noname 0.0266 37 H12 3.0654 5.7443 3.2767 H 1 noname 0.0266 38 H13 2.0123 5.4220 1.8784 H 1 noname 0.0266 39 H14 3.5999 6.1902 1.6385 H 1 noname 0.0266 40 H15 6.6654 -1.6314 2.5639 H 1 noname 0.2213 41 H16 3.3738 -1.2838 -0.2710 H 1 noname 0.0764 42 H17 6.5822 4.1461 3.7963 H 1 noname 0.2214 43 H18 -1.5307 -0.5145 -1.6105 H 1 noname 0.1266 44 H19 -1.5224 0.8354 -0.7818 H 1 noname 0.1266 @BOND 1 1 24 1 2 1 25 1 3 2 10 1 4 2 16 1 5 3 17 1 6 3 40 1 7 4 17 2 8 5 18 2 9 6 22 1 10 6 42 1 11 7 22 2 12 13 8 1 13 8 18 1 14 8 28 1 15 14 9 1 16 9 32 1 17 9 33 1 18 10 19 2 19 11 23 1 20 11 25 2 21 12 25 1 22 12 43 1 23 12 44 1 24 13 14 1 25 13 17 1 26 13 26 1 27 14 15 1 28 14 27 1 29 15 29 1 30 15 30 1 31 15 31 1 32 16 20 1 33 16 21 1 34 16 22 1 35 18 19 1 36 19 23 1 37 20 37 1 38 20 38 1 39 20 39 1 40 21 34 1 41 21 35 1 42 21 36 1 43 23 24 2 44 24 41 1 @SUBSTRUCTURE 1 noname 1