@MOLECULE 112500435 60 60 1 SMALL USER_CHARGES @ATOM 1 N1 -1.5310 -1.2731 -0.8919 N.3 1 noname 0.0000 2 C1 -3.8563 -1.5075 -2.3139 C.3 1 noname 0.0000 3 C2 -3.0570 -1.4115 -0.9169 C.3 1 noname 0.0000 4 C3 -5.3950 -1.5491 -2.0582 C.3 1 noname 0.0000 5 C4 -0.9568 -1.2330 0.5502 C.3 1 noname 0.0000 6 C5 -3.4523 -2.6941 -3.3011 C.3 1 noname 0.0000 7 C6 -5.9448 -0.3134 -1.3118 C.3 1 noname 0.0000 8 C7 -1.2122 0.0046 -1.6354 C.3 1 noname 0.0000 9 C8 -1.0245 -2.5035 -1.5876 C.3 1 noname 0.0000 10 C9 -7.4701 -0.3652 -1.2289 C.3 1 noname 0.0000 11 C10 0.5541 -1.1461 0.5831 C.2 1 noname 0.0000 12 C11 -4.1797 -2.9407 -4.6470 C.3 1 noname 0.0000 13 C12 -8.0133 0.8126 -0.4319 C.3 1 noname 0.0000 14 C13 -9.5113 0.6187 -0.3186 C.3 1 noname 0.0000 15 C14 1.3824 -2.1935 0.0912 C.2 1 noname 0.0000 16 C15 1.1792 0.0693 0.9582 C.2 1 noname 0.0000 17 C16 -10.0079 1.8416 0.4327 C.3 1 noname 0.0000 18 C17 -11.5177 1.7026 0.5466 C.3 1 noname 0.0000 19 C18 2.7020 -1.9404 -0.2804 C.2 1 noname 0.0000 20 C19 2.5615 0.2392 0.7979 C.2 1 noname 0.0000 21 C20 3.3252 -0.7401 0.1280 C.2 1 noname 0.0000 22 C21 -12.0484 2.9210 1.2955 C.3 1 noname 0.0000 23 H1 -3.6641 -0.5826 -2.8630 H 1 noname 0.0000 24 H2 -3.4383 -0.5598 -0.3336 H 1 noname 0.0000 25 H3 -3.3633 -2.2559 -0.2875 H 1 noname 0.0000 26 H4 -5.8980 -1.5923 -3.0221 H 1 noname 0.0000 27 H5 -5.6307 -2.4613 -1.5088 H 1 noname 0.0000 28 H6 -1.3893 -0.3735 1.0904 H 1 noname 0.0000 29 H7 -1.2936 -2.0978 1.1508 H 1 noname 0.0000 30 H8 -3.5067 -3.6440 -2.7660 H 1 noname 0.0000 31 H9 -2.4544 -2.5491 -3.6414 H 1 noname 0.0000 32 H10 -5.6460 0.5896 -1.8433 H 1 noname 0.0000 33 H11 -5.5575 -0.2715 -0.2954 H 1 noname 0.0000 34 H12 -0.1575 0.2185 -1.8559 H 1 noname 0.0000 35 H13 -0.2156 -2.3914 -2.3021 H 1 noname 0.0000 36 H14 -1.8581 -3.0224 -2.0609 H 1 noname 0.0000 37 H15 -0.6859 -3.1817 -0.8044 H 1 noname 0.0000 38 H16 -1.7912 0.0422 -2.5582 H 1 noname 0.0000 39 H17 -1.5921 0.8222 -1.0227 H 1 noname 0.0000 40 H18 -7.8895 -0.3474 -2.2349 H 1 noname 0.0000 41 H19 -7.7971 -1.2794 -0.7336 H 1 noname 0.0000 42 H20 -3.7349 -3.8003 -5.1483 H 1 noname 0.0000 43 H21 -5.2355 -3.1360 -4.4590 H 1 noname 0.0000 44 H22 -4.0805 -2.0593 -5.2805 H 1 noname 0.0000 45 H23 -7.8063 1.7396 -0.9667 H 1 noname 0.0000 46 H24 -7.5891 0.8587 0.5711 H 1 noname 0.0000 47 H25 -9.9519 0.6010 -1.3154 H 1 noname 0.0000 48 H26 -9.7789 -0.2966 0.2095 H 1 noname 0.0000 49 H27 0.9866 -3.1427 -0.0790 H 1 noname 0.0000 50 H28 0.6309 0.8378 1.3169 H 1 noname 0.0000 51 H29 -9.7676 2.7398 -0.1361 H 1 noname 0.0000 52 H30 -9.5741 1.9155 1.4300 H 1 noname 0.0000 53 H31 -11.9559 1.6700 -0.4509 H 1 noname 0.0000 54 H32 -11.7672 0.7985 1.1020 H 1 noname 0.0000 55 H33 3.2204 -2.6006 -0.8401 H 1 noname 0.0000 56 H34 2.9981 1.1090 1.0815 H 1 noname 0.0000 57 H35 4.3043 -0.5811 -0.0800 H 1 noname 0.0000 58 H36 -13.1316 2.8455 1.3908 H 1 noname 0.0000 59 H37 -11.7944 3.8259 0.7434 H 1 noname 0.0000 60 H38 -11.5984 2.9622 2.2874 H 1 noname 0.0000 @BOND 1 1 3 1 2 1 5 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 6 1 8 2 23 1 9 3 24 1 10 3 25 1 11 4 7 1 12 4 26 1 13 4 27 1 14 5 11 1 15 5 28 1 16 5 29 1 17 6 12 1 18 6 30 1 19 6 31 1 20 7 10 1 21 7 32 1 22 7 33 1 23 8 34 1 24 8 38 1 25 8 39 1 26 9 35 1 27 9 36 1 28 9 37 1 29 10 13 1 30 10 40 1 31 10 41 1 32 11 15 2 33 11 16 1 34 12 42 1 35 12 43 1 36 12 44 1 37 13 14 1 38 13 45 1 39 13 46 1 40 14 17 1 41 14 47 1 42 14 48 1 43 15 19 1 44 15 49 1 45 16 20 2 46 16 50 1 47 17 18 1 48 17 51 1 49 17 52 1 50 18 22 1 51 18 53 1 52 18 54 1 53 19 21 2 54 19 55 1 55 20 21 1 56 20 56 1 57 21 57 1 58 22 58 1 59 22 59 1 60 22 60 1 @SUBSTRUCTURE 1 noname 1