@MOLECULE 76972152 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4261 -1.3631 0.6320 O.3 1 noname -0.2045 2 O2 -2.4930 -1.0012 -1.4500 O.2 1 noname -0.2582 3 N1 -3.3844 -4.5862 0.2605 N.3 1 noname -0.3113 4 C1 -3.0374 -5.6868 -0.6398 C.3 1 noname 0.0069 5 C2 -4.2482 -6.6838 -0.5864 C.3 1 noname -0.0377 6 C3 -1.6000 -6.3104 -0.4433 C.3 1 noname -0.0377 7 C4 -3.8671 -8.2007 -0.5683 C.3 1 noname -0.0518 8 C5 -1.5880 -7.4240 0.6106 C.3 1 noname -0.0518 9 C6 -2.5707 -8.5754 0.2372 C.3 1 noname -0.0532 10 C7 -2.4382 -3.5045 0.0282 C.3 1 noname 0.0222 11 C8 -2.4557 -2.3082 0.9841 C.3 1 noname 0.0773 12 C9 -2.1688 -2.7764 2.4200 C.3 1 noname -0.0368 13 C10 -1.5467 -0.7610 -0.6695 C.2 1 noname 0.0881 14 C11 -0.4689 0.1480 -0.9878 C.2 1 noname -0.0033 15 C12 -0.8136 1.1517 -1.9478 C.2 1 noname -0.0060 16 C13 0.8317 0.0829 -0.3702 C.2 1 noname -0.0060 17 C14 0.1539 2.1324 -2.2827 C.2 1 noname -0.0428 18 C15 1.7910 1.0764 -0.7156 C.2 1 noname -0.0428 19 C16 1.4420 2.0876 -1.6609 C.2 1 noname -0.0355 20 H1 -2.9721 -5.2513 -1.6368 H 1 noname 0.0464 21 H2 -4.9177 -6.4874 -1.4238 H 1 noname 0.0282 22 H3 -4.7448 -6.4934 0.3650 H 1 noname 0.0282 23 H4 -1.2426 -6.7060 -1.3940 H 1 noname 0.0282 24 H5 -0.9101 -5.5160 -0.1587 H 1 noname 0.0282 25 H6 -4.7090 -8.7823 -0.1927 H 1 noname 0.0267 26 H7 -3.6493 -8.4577 -1.6049 H 1 noname 0.0267 27 H8 -1.8651 -7.0098 1.5800 H 1 noname 0.0267 28 H9 -0.5844 -7.8354 0.7188 H 1 noname 0.0267 29 H10 -2.8481 -9.1227 1.1381 H 1 noname 0.0266 30 H11 -2.0361 -9.2773 -0.4028 H 1 noname 0.0266 31 H12 -4.3309 -4.2615 0.0524 H 1 noname 0.1225 32 H13 -2.5355 -3.1509 -0.9982 H 1 noname 0.0455 33 H14 -1.4417 -3.9397 0.1028 H 1 noname 0.0455 34 H15 -3.4624 -1.9045 0.9005 H 1 noname 0.0620 35 H16 -2.9283 -3.4957 2.7262 H 1 noname 0.0257 36 H17 -2.1885 -1.9188 3.0925 H 1 noname 0.0257 37 H18 -1.1862 -3.2466 2.4594 H 1 noname 0.0257 38 H19 -1.7365 1.1613 -2.3821 H 1 noname 0.0631 39 H20 1.0586 -0.6550 0.2965 H 1 noname 0.0631 40 H21 -0.0660 2.8627 -2.9601 H 1 noname 0.0622 41 H22 2.7187 1.0658 -0.2918 H 1 noname 0.0622 42 H23 2.1317 2.7998 -1.9005 H 1 noname 0.0622 @BOND 1 11 1 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 10 1 6 3 31 1 7 4 5 1 8 4 6 1 9 4 20 1 10 5 7 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 9 1 20 8 27 1 21 8 28 1 22 9 29 1 23 9 30 1 24 10 11 1 25 10 32 1 26 10 33 1 27 11 12 1 28 11 34 1 29 12 35 1 30 12 36 1 31 12 37 1 32 13 14 1 33 14 15 2 34 14 16 1 35 15 17 1 36 15 38 1 37 16 18 2 38 16 39 1 39 17 19 2 40 17 40 1 41 18 19 1 42 18 41 1 43 19 42 1 @SUBSTRUCTURE 1 noname 1