@MOLECULE 71587515 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 -4.2664 -0.3832 0.0730 S 1 noname -0.0641 2 O1 -4.4421 1.1461 0.4711 O.2 1 noname -0.1928 3 O2 -5.4059 -1.2463 0.7692 O.2 1 noname -0.1928 4 N1 -2.1501 -6.4009 -0.6309 N.3 1 noname -0.0868 5 N2 -2.9486 -6.2726 5.1055 N.3 1 noname -0.3090 6 N3 -4.3856 -0.5495 -1.6468 N.3 1 noname -0.0004 7 C1 -2.9925 -5.9295 1.3988 C.2 1 noname -0.0351 8 C2 -2.7447 -4.7419 0.7285 C.2 1 noname -0.0301 9 C3 -3.5413 -6.0887 2.7423 C.3 1 noname 0.0232 10 C4 -2.2046 -5.0650 -0.5332 C.2 1 noname -0.0891 11 C5 -2.4880 -2.3658 0.2467 C.2 1 noname -0.0386 12 C6 -2.3991 -6.1131 3.7601 C.3 1 noname 0.0017 13 C7 -2.9051 -3.3952 1.1554 C.2 1 noname -0.0298 14 C8 -2.6066 -6.9411 0.5177 C.2 1 noname -0.1260 15 C9 -2.6537 -0.9646 0.6217 C.3 1 noname 0.0964 16 C10 -1.7542 -4.0617 -1.4373 C.2 1 noname -0.0411 17 C11 -1.9098 -2.6943 -1.0269 C.2 1 noname -0.0409 18 C12 -1.8572 -6.2959 6.0780 C.3 1 noname -0.0136 19 C13 -3.8423 -5.1543 5.4026 C.3 1 noname -0.0136 20 C14 -5.5669 0.1671 -2.1250 C.3 1 noname 0.0016 21 H1 -4.2075 -5.2550 2.9638 H 1 noname 0.0329 22 H2 -4.0983 -7.0239 2.7988 H 1 noname 0.0329 23 H3 -1.8421 -5.1779 3.7036 H 1 noname 0.0433 24 H4 -1.7328 -6.9469 3.5386 H 1 noname 0.0433 25 H5 -3.2998 -3.1703 2.0686 H 1 noname 0.0633 26 H6 -2.6616 -7.9407 0.7135 H 1 noname 0.0792 27 H7 -1.8341 -6.8979 -1.4016 H 1 noname 0.1522 28 H8 -1.8727 -0.3676 0.1507 H 1 noname 0.0528 29 H9 -2.5817 -0.8674 1.7050 H 1 noname 0.0528 30 H10 -1.3392 -4.3035 -2.3372 H 1 noname 0.0642 31 H11 -1.6052 -1.9453 -1.6486 H 1 noname 0.0626 32 H12 -4.2520 -5.2732 6.4057 H 1 noname 0.0394 33 H13 -3.2852 -4.2191 5.3461 H 1 noname 0.0394 34 H14 -4.6560 -5.1369 4.6775 H 1 noname 0.0394 35 H15 -2.2669 -6.4148 7.0811 H 1 noname 0.0394 36 H16 -1.3002 -5.3607 6.0215 H 1 noname 0.0394 37 H17 -1.1910 -7.1296 5.8565 H 1 noname 0.0394 38 H18 -3.5494 -0.1589 -2.0856 H 1 noname 0.1435 39 H19 -5.6419 0.0624 -3.2074 H 1 noname 0.0405 40 H20 -6.4588 -0.2495 -1.6570 H 1 noname 0.0405 41 H21 -5.4806 1.2226 -1.8672 H 1 noname 0.0405 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 15 1 5 4 10 1 6 4 14 1 7 4 27 1 8 5 12 1 9 5 18 1 10 5 19 1 11 6 20 1 12 6 38 1 13 7 8 1 14 7 9 1 15 7 14 2 16 8 10 2 17 8 13 1 18 9 12 1 19 9 21 1 20 9 22 1 21 10 16 1 22 11 13 2 23 11 15 1 24 11 17 1 25 12 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 15 28 1 30 15 29 1 31 16 17 2 32 16 30 1 33 17 31 1 34 18 35 1 35 18 36 1 36 18 37 1 37 19 32 1 38 19 33 1 39 19 34 1 40 20 39 1 41 20 40 1 42 20 41 1 @SUBSTRUCTURE 1 noname 1