@MOLECULE 50092775 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4580 -0.6034 -0.6825 O.2 1 noname -0.2693 2 C1 -2.6073 0.1957 -1.1300 C.2 1 noname 0.1441 3 N1 -1.8665 -0.0403 -2.3416 N.3 1 noname -0.1026 4 C2 -2.2517 1.5319 -0.4327 C.3 1 noname 0.0789 5 C3 -0.8655 0.7538 -2.8201 C.2 1 noname 0.0499 6 N2 -0.9359 2.0277 -0.8111 N.3 1 noname -0.0750 7 N3 -0.2540 0.4606 -3.9947 N.2 1 noname -0.2162 8 C4 -0.4562 1.8897 -2.0911 C.2 1 noname 0.0809 9 C5 0.0026 2.5028 0.1509 C.3 1 noname 0.0080 10 C6 0.6908 1.2549 -4.5626 C.2 1 noname 0.0090 11 N4 0.4684 2.7022 -2.7009 N.2 1 noname -0.2325 12 C7 -0.4789 3.2859 1.3845 C.3 1 noname -0.0279 13 C8 1.0664 2.4699 -3.9220 C.2 1 noname 0.0401 14 C9 -1.2859 4.5676 0.9646 C.3 1 noname -0.0467 15 C10 0.8322 3.5273 2.1984 C.3 1 noname -0.0467 16 C11 2.0152 3.4068 -4.5044 C.2 1 noname 0.0068 17 C12 -1.0677 5.8398 1.8271 C.3 1 noname -0.0264 18 C13 1.4578 4.9498 2.1464 C.3 1 noname -0.0264 19 C14 2.3558 4.6188 -3.8157 C.2 1 noname 0.0276 20 C15 2.6589 3.2052 -5.7788 C.2 1 noname -0.0095 21 C16 0.4254 6.1256 2.2090 C.3 1 noname 0.0573 22 N5 3.2456 5.4993 -4.3981 N.2 1 noname -0.2320 23 C17 3.5766 4.1131 -6.3788 C.2 1 noname -0.0038 24 O2 0.9082 7.2206 1.4446 O.3 1 noname -0.3813 25 C18 3.8398 5.2866 -5.6191 C.2 1 noname 0.0259 26 C19 0.1215 8.3711 1.7165 C.3 1 noname 0.0359 27 C20 4.7619 6.2874 -6.1481 C.3 1 noname 0.1010 28 O3 4.0821 7.5251 -6.2977 O.3 1 noname -0.3840 29 C21 5.9340 6.4630 -5.1806 C.3 1 noname -0.0306 30 C22 5.2884 5.8270 -7.5089 C.3 1 noname -0.0306 31 H1 -2.0703 -0.8462 -2.9153 H 1 noname 0.1388 32 H2 -2.9513 2.2834 -0.7987 H 1 noname 0.0531 33 H3 -2.1792 1.3293 0.6359 H 1 noname 0.0531 34 H4 0.4429 1.5811 0.5312 H 1 noname 0.0438 35 H5 0.6095 3.1975 -0.4298 H 1 noname 0.0438 36 H6 1.1338 0.9274 -5.5032 H 1 noname 0.0863 37 H7 -1.1993 2.7452 1.9982 H 1 noname 0.0316 38 H8 -0.9168 4.8323 -0.0263 H 1 noname 0.0271 39 H9 -2.3356 4.3093 1.1041 H 1 noname 0.0271 40 H10 0.5505 3.3821 3.2413 H 1 noname 0.0271 41 H11 1.5761 2.8762 1.7391 H 1 noname 0.0271 42 H12 -1.3785 6.6739 1.1980 H 1 noname 0.0293 43 H13 -1.5830 5.6448 2.7676 H 1 noname 0.0293 44 H14 2.0597 5.0360 3.0511 H 1 noname 0.0293 45 H15 1.9315 5.0236 1.1675 H 1 noname 0.0293 46 H16 1.9354 4.8726 -2.8426 H 1 noname 0.0846 47 H17 2.4338 2.2940 -6.3329 H 1 noname 0.0630 48 H18 0.4062 6.4420 3.2519 H 1 noname 0.0602 49 H19 4.0422 3.9242 -7.3460 H 1 noname 0.0643 50 H20 0.0312 8.5031 2.7947 H 1 noname 0.0529 51 H21 0.5993 9.2490 1.2817 H 1 noname 0.0529 52 H22 -0.8700 8.2443 1.2817 H 1 noname 0.0529 53 H23 3.8830 7.8876 -5.4314 H 1 noname 0.2113 54 H24 5.5696 6.4084 -4.1547 H 1 noname 0.0263 55 H25 6.6656 5.6727 -5.3489 H 1 noname 0.0263 56 H26 6.4018 7.4330 -5.3489 H 1 noname 0.0263 57 H27 5.3018 4.7376 -7.5437 H 1 noname 0.0263 58 H28 4.6392 6.2077 -8.2974 H 1 noname 0.0263 59 H29 6.2992 6.2077 -7.6551 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 8 1 10 7 10 1 11 8 11 2 12 12 9 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 21 17 1 23 18 21 1 24 19 22 1 25 20 23 2 26 21 24 1 27 22 25 2 28 23 25 1 29 24 26 1 30 25 27 1 31 27 28 1 32 27 29 1 33 27 30 1 34 3 31 1 35 4 32 1 36 4 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 12 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 23 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 @SUBSTRUCTURE 1 noname 1