@MOLECULE 87219423 48 52 1 SMALL USER_CHARGES @ATOM 1 S1 -4.1739 -1.2522 -5.6397 S.3 1 noname 0.0000 2 S2 -0.8355 0.7867 -4.2797 S.3 1 noname 0.0000 3 O1 -5.2253 9.2546 -3.3587 O.3 1 noname 0.0000 4 O2 -3.4697 3.9176 -4.3496 O.3 1 noname 0.0000 5 O3 -5.3705 2.7410 -3.5432 O.2 1 noname 0.0000 6 O4 -2.8038 1.8563 -5.8064 O.3 1 noname 0.0000 7 N1 -3.7131 7.8433 -5.1445 N.3 1 noname 0.0000 8 C1 -3.2259 7.6681 -3.7587 C.3 1 noname 0.0000 9 C2 -5.0978 7.3280 -5.0802 C.3 1 noname 0.0000 10 C3 -4.4197 8.1557 -2.9014 C.3 1 noname 0.0000 11 C4 -5.6418 7.9408 -3.7687 C.3 1 noname 0.0000 12 C5 -2.8820 6.1508 -3.5875 C.3 1 noname 0.0000 13 C6 -5.0041 5.7651 -5.0696 C.3 1 noname 0.0000 14 C7 -4.0612 5.1895 -3.9530 C.3 1 noname 0.0000 15 C8 -3.7379 9.2670 -5.4760 C.3 1 noname 0.0000 16 C9 -2.8876 7.1582 -6.1378 C.3 1 noname 0.0000 17 C10 -4.2688 2.7338 -4.1338 C.2 1 noname 0.0000 18 C11 -3.6150 1.4550 -4.7122 C.3 1 noname 0.0000 19 C12 -4.5917 0.3946 -5.1533 C.2 1 noname 0.0000 20 C13 -2.5397 0.8723 -3.8634 C.2 1 noname 0.0000 21 C14 -6.0039 0.3491 -5.1892 C.2 1 noname 0.0000 22 C15 -2.6184 0.0627 -2.7135 C.2 1 noname 0.0000 23 C16 -6.6105 -0.8970 -5.4690 C.2 1 noname 0.0000 24 C17 -1.4419 -0.6312 -2.3572 C.2 1 noname 0.0000 25 C18 -5.7710 -1.9907 -5.6919 C.2 1 noname 0.0000 26 C19 -0.2831 -0.4291 -3.1187 C.2 1 noname 0.0000 27 H1 -2.3391 8.2784 -3.5803 H 1 noname 0.0000 28 H2 -5.6818 7.6658 -5.9371 H 1 noname 0.0000 29 H3 -4.5430 7.8365 -1.8604 H 1 noname 0.0000 30 H4 -6.5002 7.5003 -3.2516 H 1 noname 0.0000 31 H5 -2.5652 5.9636 -2.5615 H 1 noname 0.0000 32 H6 -2.0478 5.9492 -4.2595 H 1 noname 0.0000 33 H7 -6.0022 5.3421 -4.9560 H 1 noname 0.0000 34 H8 -4.5986 5.4781 -6.0398 H 1 noname 0.0000 35 H9 -4.6457 5.0932 -3.0332 H 1 noname 0.0000 36 H10 -4.0969 9.3961 -6.4971 H 1 noname 0.0000 37 H11 -4.4034 9.7887 -4.7882 H 1 noname 0.0000 38 H12 -2.7319 9.6777 -5.3899 H 1 noname 0.0000 39 H13 -3.3003 7.3275 -7.1323 H 1 noname 0.0000 40 H14 -2.8767 6.0890 -5.9260 H 1 noname 0.0000 41 H15 -1.8703 7.5474 -6.0955 H 1 noname 0.0000 42 H16 -3.3613 2.2946 -6.4828 H 1 noname 0.0000 43 H17 -3.4771 -0.0176 -2.1690 H 1 noname 0.0000 44 H18 -6.5646 1.1841 -5.0195 H 1 noname 0.0000 45 H19 -7.6252 -0.9938 -5.5067 H 1 noname 0.0000 46 H20 -1.4353 -1.2678 -1.5602 H 1 noname 0.0000 47 H21 0.6340 -0.8662 -3.0280 H 1 noname 0.0000 48 H22 -6.0198 -2.9679 -5.8457 H 1 noname 0.0000 @BOND 1 1 19 1 2 1 25 1 3 2 20 1 4 2 26 1 5 10 3 1 6 11 3 1 7 4 14 1 8 4 17 1 9 5 17 2 10 6 18 1 11 6 42 1 12 7 8 1 13 7 9 1 14 7 15 1 15 7 16 1 16 8 10 1 17 8 12 1 18 8 27 1 19 9 11 1 20 9 13 1 21 9 28 1 22 10 11 1 23 10 29 1 24 11 30 1 25 12 14 1 26 12 31 1 27 12 32 1 28 13 14 1 29 13 33 1 30 13 34 1 31 14 35 1 32 15 36 1 33 15 37 1 34 15 38 1 35 16 39 1 36 16 40 1 37 16 41 1 38 17 18 1 39 18 19 1 40 18 20 1 41 19 21 2 42 20 22 2 43 21 23 1 44 21 44 1 45 22 24 1 46 22 43 1 47 23 25 2 48 23 45 1 49 24 26 2 50 24 46 1 51 25 48 1 52 26 47 1 @SUBSTRUCTURE 1 noname 1