@MOLECULE 92143500 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 4.3377 4.2976 1.5744 O.3 1 noname -0.3716 2 O2 3.5575 -5.0267 2.5848 O.3 1 noname -0.3716 3 N1 0.9963 -2.3876 2.8330 N.3 1 noname -0.3006 4 N2 1.2982 2.8008 0.1227 N.3 1 noname -0.3006 5 C1 -0.2378 0.2323 -0.1868 C.3 1 noname -0.0360 6 C2 -0.6575 -0.6698 1.0117 C.3 1 noname -0.0360 7 C3 1.3145 0.2580 -0.4424 C.3 1 noname -0.0372 8 C4 -0.4944 -2.2097 0.7342 C.3 1 noname -0.0372 9 C5 -0.9575 1.6231 -0.1027 C.3 1 noname -0.0372 10 C6 -0.1539 -0.1619 2.4127 C.3 1 noname -0.0372 11 C7 1.9690 1.6602 -0.5692 C.3 1 noname -0.0014 12 C8 -0.0264 -3.0415 1.9540 C.3 1 noname -0.0014 13 C9 1.1096 -0.9085 2.9077 C.3 1 noname -0.0014 14 C10 -0.0910 2.6708 0.6520 C.3 1 noname -0.0014 15 C11 2.3121 -2.9641 2.5618 C.3 1 noname 0.0269 16 C12 2.1739 3.3161 1.1739 C.3 1 noname 0.0269 17 C13 2.2795 -4.4667 2.8481 C.3 1 noname 0.0937 18 C14 3.4872 3.7971 0.5534 C.3 1 noname 0.0937 19 C15 4.6501 2.9861 1.1285 C.3 1 noname 0.0748 20 C16 3.2796 -4.7963 3.9581 C.3 1 noname 0.0748 21 H1 -1.7326 -0.5084 1.0895 H 1 noname 0.0306 22 H2 -0.6757 -0.2402 -1.0660 H 1 noname 0.0306 23 H3 -0.9518 -0.2716 3.1471 H 1 noname 0.0282 24 H4 0.0375 0.9104 2.3740 H 1 noname 0.0282 25 H5 -1.9137 1.5072 0.4075 H 1 noname 0.0282 26 H6 -1.0766 1.9834 -1.1245 H 1 noname 0.0282 27 H7 -1.4350 -2.6129 0.3589 H 1 noname 0.0282 28 H8 0.2978 -2.2974 -0.0093 H 1 noname 0.0282 29 H9 1.5466 -0.3328 -1.3286 H 1 noname 0.0282 30 H10 1.7574 -0.3181 0.3701 H 1 noname 0.0282 31 H11 -0.8914 -3.3265 2.5528 H 1 noname 0.0430 32 H12 0.3842 -3.9760 1.5714 H 1 noname 0.0430 33 H13 -0.5848 3.6420 0.6191 H 1 noname 0.0430 34 H14 0.0013 2.3448 1.6880 H 1 noname 0.0430 35 H15 1.3281 -0.6121 3.9336 H 1 noname 0.0430 36 H16 1.9398 -0.6319 2.2578 H 1 noname 0.0430 37 H17 2.1050 1.9037 -1.6229 H 1 noname 0.0430 38 H18 2.9793 1.5698 -0.1702 H 1 noname 0.0430 39 H19 2.5727 -2.7990 1.5164 H 1 noname 0.0458 40 H20 3.0559 -2.4885 3.2011 H 1 noname 0.0458 41 H21 1.6843 4.1488 1.6790 H 1 noname 0.0458 42 H22 2.3809 2.5250 1.8946 H 1 noname 0.0458 43 H23 1.4785 -5.1303 2.5223 H 1 noname 0.0641 44 H24 3.5461 4.4059 -0.3488 H 1 noname 0.0641 45 H25 4.2669 2.2583 1.8437 H 1 noname 0.0594 46 H26 2.9976 -5.7354 4.4342 H 1 noname 0.0594 47 H27 5.7026 3.0488 0.8522 H 1 noname 0.0594 48 H28 3.8021 -3.9659 4.4331 H 1 noname 0.0594 @BOND 1 1 18 1 2 1 19 1 3 2 17 1 4 2 20 1 5 3 12 1 6 3 13 1 7 3 15 1 8 4 11 1 9 4 14 1 10 4 16 1 11 5 6 1 12 5 7 1 13 5 9 1 14 5 22 1 15 6 8 1 16 6 10 1 17 6 21 1 18 7 11 1 19 7 29 1 20 7 30 1 21 8 12 1 22 8 27 1 23 8 28 1 24 9 14 1 25 9 25 1 26 9 26 1 27 10 13 1 28 10 23 1 29 10 24 1 30 11 37 1 31 11 38 1 32 12 31 1 33 12 32 1 34 13 35 1 35 13 36 1 36 14 33 1 37 14 34 1 38 17 15 1 39 15 39 1 40 15 40 1 41 18 16 1 42 16 41 1 43 16 42 1 44 17 20 1 45 17 43 1 46 18 19 1 47 18 44 1 48 19 45 1 49 19 47 1 50 20 46 1 51 20 48 1 @SUBSTRUCTURE 1 noname 1