@MOLECULE 42 46 1 SMALL USER_CHARGES @ATOM 1 C1 -0.0752 5.1432 3.4950 C.3 1 noname 0.0282 2 C2 -1.2346 5.1163 2.4669 C.3 1 noname 0.0599 3 O1 -2.2859 4.2373 2.9150 O.3 1 noname -0.3786 4 C3 -1.8375 2.8928 3.1836 C.3 1 noname 0.0599 5 C4 -0.6405 2.8806 4.1719 C.3 1 noname 0.0282 6 N1 0.4040 3.7869 3.7018 N.3 1 noname -0.0760 7 C5 1.7095 3.3493 3.4535 C.2 1 noname 0.0951 8 N2 2.0360 2.0539 3.7573 N.2 1 noname -0.2144 9 C6 3.2461 1.4646 3.5384 C.2 1 noname 0.0835 10 N3 4.2472 2.1978 2.9915 N.2 1 noname -0.2243 11 C7 4.0181 3.4928 2.6909 C.2 1 noname 0.0991 12 C8 2.7766 4.1066 2.8941 C.2 1 noname 0.0312 13 O2 2.8650 5.3989 2.4796 O.3 1 noname -0.3453 14 C9 4.1321 5.6102 2.0434 C.2 1 noname 0.1153 15 C10 4.8748 4.4397 2.1654 C.2 1 noname 0.0961 16 C11 6.2269 4.3987 1.7927 C.2 1 noname 0.0040 17 C12 6.8024 5.5824 1.2864 C.2 1 noname -0.0165 18 C13 6.0134 6.7519 1.1764 C.2 1 noname 0.0141 19 N4 4.7022 6.7405 1.5543 N.2 1 noname -0.1953 20 C14 3.4586 0.1140 3.8686 C.2 1 noname -0.0098 21 C15 3.9835 -0.7831 2.9093 C.2 1 noname 0.0069 22 C16 4.1812 -2.1388 3.2335 C.2 1 noname 0.0107 23 C17 3.8816 -2.6014 4.5288 C.2 1 noname -0.0149 24 C18 3.3718 -1.7134 5.4930 C.2 1 noname -0.0397 25 C19 3.1472 -0.3646 5.1618 C.2 1 noname -0.0325 26 O3 4.6438 -2.9985 2.2954 O.3 1 noname -0.2851 27 H1 0.7575 5.6868 3.0487 H 1 noname 0.0459 28 H2 -0.4833 5.4627 4.4538 H 1 noname 0.0459 29 H3 -1.6821 6.1099 2.4427 H 1 noname 0.0580 30 H4 -0.8562 4.6666 1.5489 H 1 noname 0.0580 31 H5 -2.6793 2.4079 3.6779 H 1 noname 0.0580 32 H6 -1.4788 2.5180 2.2250 H 1 noname 0.0580 33 H7 -0.9867 3.2978 5.1175 H 1 noname 0.0459 34 H8 -0.1982 1.8848 4.1449 H 1 noname 0.0459 35 H9 6.8083 3.4821 1.8926 H 1 noname 0.0631 36 H10 7.8490 5.5932 0.9824 H 1 noname 0.0639 37 H11 6.4257 7.6845 0.7913 H 1 noname 0.0840 38 H12 4.2379 -0.4265 1.9112 H 1 noname 0.0657 39 H13 4.0446 -3.6482 4.7855 H 1 noname 0.0650 40 H14 3.1503 -2.0711 6.4985 H 1 noname 0.0623 41 H15 2.7311 0.3111 5.9090 H 1 noname 0.0630 42 H16 5.0503 -3.7540 2.7264 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 2 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 7 12 1 14 12 13 1 15 13 14 1 16 14 15 2 17 11 15 1 18 15 16 1 19 16 17 2 20 17 18 1 21 18 19 2 22 14 19 1 23 9 20 1 24 20 21 2 25 21 22 1 26 22 23 2 27 23 24 1 28 24 25 2 29 20 25 1 30 22 26 1 31 1 27 1 32 1 28 1 33 2 29 1 34 2 30 1 35 4 31 1 36 4 32 1 37 5 33 1 38 5 34 1 39 16 35 1 40 17 36 1 41 18 37 1 42 21 38 1 43 23 39 1 44 24 40 1 45 25 41 1 46 26 42 1 @SUBSTRUCTURE 1 noname 1