@MOLECULE 71314630 57 59 1 SMALL USER_CHARGES @ATOM 1 S1 2.3982 -0.0330 1.3714 S.3 1 noname -0.1152 2 O1 -1.7063 1.6166 0.6067 O.2 1 noname -0.2862 3 O2 -2.7173 -1.2691 -0.0581 O.3 1 noname -0.1786 4 O3 0.5024 -4.4257 1.0544 O.3 1 noname -0.1991 5 O4 -1.5027 -3.1260 -0.0500 O.2 1 noname -0.2436 6 O5 2.7946 3.5464 -0.4290 O.2 1 noname -0.2783 7 O6 -3.4743 -0.5017 -2.0784 O.3 1 noname -0.1858 8 O7 4.1629 6.1614 2.5538 O.3 1 noname -0.3411 9 O8 0.4279 4.6623 2.6659 O.3 1 noname -0.1943 10 O9 0.3084 -6.5372 0.2880 O.2 1 noname -0.2546 11 O10 -2.5422 1.0273 -3.4388 O.2 1 noname -0.2530 12 N1 -0.0322 -0.0401 0.4662 N.3 1 noname -0.0412 13 N2 1.1637 2.7301 0.8711 N.3 1 noname -0.0536 14 N3 1.6840 4.9539 2.5088 N.2 1 noname -0.1616 15 N4 -0.0335 -6.2361 2.4848 N.3 1 noname -0.0482 16 C1 1.2544 0.3866 0.0130 C.3 1 noname 0.0924 17 C2 0.6508 1.8061 -0.0858 C.3 1 noname 0.1141 18 C3 -0.5030 -1.2516 1.1267 C.3 1 noname 0.1286 19 C4 -0.5774 1.1758 0.3519 C.2 1 noname 0.0612 20 C5 0.6358 -2.0911 1.6191 C.2 1 noname -0.0143 21 C6 1.9058 -1.6461 1.7756 C.2 1 noname -0.0162 22 C7 -1.5736 -1.9246 0.3060 C.2 1 noname 0.1603 23 C8 0.3933 -3.4389 2.0892 C.3 1 noname 0.0817 24 C9 2.1724 3.6063 0.6574 C.2 1 noname 0.0715 25 C10 2.5505 4.5622 1.6308 C.2 1 noname 0.1184 26 C11 -3.5534 -1.6190 -1.1814 C.3 1 noname 0.1727 27 C12 3.8118 5.1586 1.7075 C.2 1 noname 0.0696 28 C13 -4.9917 -1.9569 -0.7576 C.3 1 noname -0.0124 29 C14 0.2543 -5.7504 1.2597 C.2 1 noname 0.0438 30 C15 4.9531 4.8544 0.9700 C.2 1 noname 0.0299 31 C16 -2.3700 0.0242 -2.7166 C.2 1 noname 0.1471 32 C17 5.9980 5.6751 1.3750 C.2 1 noname 0.0087 33 C18 5.4762 6.4868 2.3703 C.2 1 noname 0.0545 34 C19 -0.9897 -0.4799 -2.6635 C.3 1 noname 0.0221 35 C20 0.2394 3.7890 3.7971 C.3 1 noname 0.0662 36 H1 1.5750 -0.0491 -0.9246 H 1 noname 0.0615 37 H2 0.5692 2.1844 -1.1122 H 1 noname 0.0592 38 H3 -1.0176 -0.9398 2.0496 H 1 noname 0.0630 39 H4 0.7872 2.7101 1.7661 H 1 noname 0.1323 40 H5 2.6303 -2.2283 2.1560 H 1 noname 0.0698 41 H6 -0.5973 -3.4936 2.5405 H 1 noname 0.0622 42 H7 1.1530 -3.7175 2.8196 H 1 noname 0.0622 43 H8 -3.1960 -2.4888 -1.7304 H 1 noname 0.0930 44 H9 -5.5795 -2.2132 -1.6391 H 1 noname 0.0282 45 H10 -5.4368 -1.0940 -0.2624 H 1 noname 0.0282 46 H11 -4.9787 -2.8033 -0.0709 H 1 noname 0.0282 47 H12 5.0580 4.1491 0.2525 H 1 noname 0.0651 48 H13 -0.1800 -7.1799 2.6347 H 1 noname 0.1295 49 H14 -0.0847 -5.6131 3.2268 H 1 noname 0.1295 50 H15 6.9491 5.6693 1.0059 H 1 noname 0.0644 51 H16 6.0102 7.2050 2.8682 H 1 noname 0.0900 52 H17 -0.9609 -1.5009 -3.0441 H 1 noname 0.0336 53 H18 -0.6375 -0.4666 -1.6320 H 1 noname 0.0336 54 H19 -0.3475 0.1540 -3.2749 H 1 noname 0.0336 55 H20 -0.8207 3.5601 3.9067 H 1 noname 0.0558 56 H21 0.6001 4.2812 4.7002 H 1 noname 0.0558 57 H22 0.7962 2.8652 3.6397 H 1 noname 0.0558 @BOND 1 1 16 1 2 1 21 1 3 2 19 2 4 3 22 1 5 3 26 1 6 4 23 1 7 4 29 1 8 5 22 2 9 6 24 2 10 7 26 1 11 7 31 1 12 8 27 1 13 8 33 1 14 9 14 1 15 9 35 1 16 10 29 2 17 11 31 2 18 12 16 1 19 12 18 1 20 12 19 1 21 17 13 1 22 13 24 1 23 13 39 1 24 14 25 2 25 15 29 1 26 15 48 1 27 15 49 1 28 16 17 1 29 16 36 1 30 17 19 1 31 17 37 1 32 18 20 1 33 18 22 1 34 18 38 1 35 20 21 2 36 20 23 1 37 21 40 1 38 23 41 1 39 23 42 1 40 24 25 1 41 25 27 1 42 26 28 1 43 26 43 1 44 27 30 2 45 28 44 1 46 28 45 1 47 28 46 1 48 30 32 1 49 30 47 1 50 31 34 1 51 32 33 2 52 32 50 1 53 33 51 1 54 34 52 1 55 34 53 1 56 34 54 1 57 35 55 1 58 35 56 1 59 35 57 1 @SUBSTRUCTURE 1 noname 1