@MOLECULE DB04153 41 40 1 SMALL USER_CHARGES @ATOM 1 S1 3.2273 -1.7956 0.0430 S.3 1 noname -0.1318 2 C1 3.8623 -3.3702 0.6408 C.3 1 noname 0.0888 3 C2 1.7267 -1.3732 0.9430 C.3 1 noname 0.0199 4 O1 4.1546 -3.2673 2.0266 O.3 1 noname -0.3856 5 C3 1.2116 -0.0960 0.4582 C.3 1 noname 0.0968 6 N1 0.0362 0.2348 1.1632 N.3 1 noname -0.0715 7 C4 0.8967 -0.2069 -1.0350 C.2 1 noname 0.0492 8 C5 0.0731 0.3850 2.4942 C.2 1 noname 0.0407 9 O2 1.4777 0.5383 -1.8533 O.2 1 noname -0.2899 10 N2 -0.0020 -1.1028 -1.4654 N.3 1 noname -0.0674 11 O3 -0.9690 0.6783 3.1192 O.2 1 noname -0.2961 12 C6 1.3304 0.2059 3.2145 C.3 1 noname 0.0232 13 C7 -0.2923 -1.2050 -2.8414 C.3 1 noname 0.0888 14 C8 1.6893 1.5021 3.9439 C.3 1 noname -0.0201 15 C9 -1.2948 -2.2454 -3.0514 C.2 1 noname 0.1423 16 C10 3.0069 1.3145 4.6987 C.3 1 noname 0.0917 17 O4 -1.6976 -2.5012 -4.2068 O.2 1 noname -0.2506 18 O5 -1.7869 -2.9311 -1.9977 O.3 1 noname -0.2148 19 N3 3.3498 2.5531 5.3956 N.3 1 noname -0.3194 20 C11 4.0666 0.9793 3.7520 C.2 1 noname 0.1437 21 O6 4.6841 -0.1019 3.8621 O.2 1 noname -0.2496 22 O7 4.3796 1.8371 2.7577 O.3 1 noname -0.2140 23 H1 3.0826 -4.1315 0.6188 H 1 noname 0.0681 24 H2 4.8403 -3.5789 0.2071 H 1 noname 0.0681 25 H3 0.9285 -2.0719 0.6925 H 1 noname 0.0402 26 H4 1.9604 -1.1643 1.9870 H 1 noname 0.0402 27 H5 4.2340 -4.1468 2.4030 H 1 noname 0.2112 28 H6 1.9348 0.6879 0.6830 H 1 noname 0.0575 29 H7 -0.8534 0.3674 0.7037 H 1 noname 0.1318 30 H8 -0.4485 -1.6853 -0.7715 H 1 noname 0.1316 31 H9 1.1368 -0.5547 3.9708 H 1 noname 0.0361 32 H10 2.0908 0.0356 2.4523 H 1 noname 0.0361 33 H11 -0.7439 -0.2552 -3.1278 H 1 noname 0.0541 34 H12 0.6278 -1.5378 -3.3219 H 1 noname 0.0541 35 H13 1.8705 2.2550 3.1768 H 1 noname 0.0293 36 H14 0.9166 1.6647 4.6953 H 1 noname 0.0293 37 H15 2.9444 0.5140 5.4358 H 1 noname 0.0571 38 H16 -1.7090 -3.8732 -2.1645 H 1 noname 0.2213 39 H17 4.3113 2.7475 5.6364 H 1 noname 0.1191 40 H18 2.6253 3.2143 5.6364 H 1 noname 0.1191 41 H19 4.6265 1.3416 1.9734 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 2 11 8 12 1 12 10 13 1 13 12 14 1 14 13 15 1 15 14 16 1 16 15 17 2 17 15 18 1 18 16 19 1 19 16 20 1 20 20 21 2 21 20 22 1 22 2 23 1 23 2 24 1 24 3 25 1 25 3 26 1 26 4 27 1 27 5 28 1 28 6 29 1 29 10 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 14 35 1 35 14 36 1 36 16 37 1 37 18 38 1 38 19 39 1 39 19 40 1 40 22 41 1 @SUBSTRUCTURE 1 noname 1