@MOLECULE 174416 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6455 14.5940 -7.8714 O.2 1 noname -0.2941 2 C1 -2.5945 14.8841 -7.1113 C.2 1 noname 0.0212 3 N1 -3.8956 15.3886 -7.5766 N.3 1 noname -0.0703 4 C2 -2.5415 14.7613 -5.6474 C.2 1 noname 0.0191 5 C3 -3.9429 16.8610 -7.4845 C.3 1 noname 0.0772 6 C4 -2.8074 15.8162 -4.7068 C.2 1 noname 0.0268 7 C5 -2.1695 13.4879 -5.1910 C.2 1 noname 0.0146 8 C6 -4.2476 17.3724 -6.0583 C.2 1 noname 0.1371 9 N2 -3.2666 17.0501 -5.0646 N.3 1 noname -0.1277 10 C7 -2.6310 15.6318 -3.3064 C.2 1 noname -0.0146 11 C8 -2.0329 13.2505 -3.7918 C.2 1 noname -0.0170 12 O2 -5.2803 18.0234 -5.7895 O.2 1 noname -0.2708 13 C9 -2.2483 14.3391 -2.8760 C.2 1 noname -0.0114 14 C10 -1.6581 11.9422 -3.3224 C.2 1 noname 0.0303 15 N3 -1.3425 11.8372 -1.9964 N.2 1 noname -0.2028 16 C11 -1.5821 10.7625 -4.1385 C.2 1 noname -0.0088 17 C12 -0.9307 10.6957 -1.4215 C.2 1 noname 0.0515 18 C13 -1.1386 9.5451 -3.5803 C.2 1 noname -0.0133 19 N4 -0.6572 10.7225 -0.1060 N.2 1 noname -0.2299 20 C14 -0.7795 9.5216 -2.2035 C.2 1 noname -0.0104 21 C15 -0.1954 9.6339 0.5411 C.2 1 noname 0.0954 22 C16 -0.2894 8.4128 -1.4884 C.2 1 noname 0.0567 23 N5 -0.0111 8.5036 -0.1633 N.2 1 noname -0.2366 24 N6 0.1559 9.7188 1.8511 N.3 1 noname -0.0528 25 N7 -0.1253 7.1941 -1.9841 N.3 1 noname -0.0852 26 C17 1.4838 9.3333 2.3622 C.3 1 noname 0.0380 27 C18 -0.8223 10.3122 2.7345 C.3 1 noname 0.0299 28 C19 1.1374 6.8280 -2.6092 C.3 1 noname 0.0365 29 C20 -1.1919 6.3081 -1.5655 C.3 1 noname 0.0284 30 C21 2.0169 10.3886 3.3864 C.3 1 noname 0.0625 31 C22 2.6481 9.1098 1.3645 C.3 1 noname -0.0468 32 C23 -0.1971 11.6066 3.3382 C.3 1 noname 0.0600 33 C24 1.3559 5.2997 -2.4059 C.3 1 noname 0.0625 34 C25 2.2787 7.5994 -1.9432 C.3 1 noname -0.0469 35 C26 -0.4177 5.3160 -0.6404 C.3 1 noname 0.0599 36 O3 1.2629 11.6361 3.4106 O.3 1 noname -0.3783 37 O4 0.7876 4.7192 -1.2056 O.3 1 noname -0.3783 38 H1 -4.6498 14.8064 -7.9119 H 1 noname 0.1319 39 H2 -2.9343 17.1934 -7.7302 H 1 noname 0.0529 40 H3 -4.7828 17.1581 -8.1124 H 1 noname 0.0529 41 H4 -1.9889 12.6929 -5.9144 H 1 noname 0.0638 42 H5 -2.8373 17.7999 -4.5414 H 1 noname 0.1371 43 H6 -2.7822 16.4441 -2.5955 H 1 noname 0.0639 44 H7 -2.1153 14.1769 -1.8063 H 1 noname 0.0630 45 H8 -1.8637 10.7913 -5.1911 H 1 noname 0.0645 46 H9 -1.0751 8.6476 -4.1956 H 1 noname 0.0632 47 H10 1.1880 8.3586 2.7502 H 1 noname 0.0493 48 H11 -1.6609 10.5994 2.1001 H 1 noname 0.0459 49 H12 -0.9699 9.5937 3.5408 H 1 noname 0.0459 50 H13 1.0692 7.1033 -3.6616 H 1 noname 0.0492 51 H14 -1.8885 6.8960 -0.9678 H 1 noname 0.0459 52 H15 -1.5446 5.7808 -2.4518 H 1 noname 0.0459 53 H16 1.8755 9.9681 4.3820 H 1 noname 0.0582 54 H17 3.0131 10.6815 3.0549 H 1 noname 0.0582 55 H18 3.5710 8.9327 1.9168 H 1 noname 0.0247 56 H19 2.4285 8.2457 0.7374 H 1 noname 0.0247 57 H20 2.7640 9.9938 0.7374 H 1 noname 0.0247 58 H21 -0.4455 12.4207 2.6573 H 1 noname 0.0580 59 H22 -0.5153 11.6510 4.3798 H 1 noname 0.0580 60 H23 0.8243 4.7971 -3.2139 H 1 noname 0.0582 61 H24 2.4287 5.1503 -2.2835 H 1 noname 0.0582 62 H25 2.1791 7.5321 -0.8599 H 1 noname 0.0247 63 H26 3.2334 7.1705 -2.2477 H 1 noname 0.0247 64 H27 2.2366 8.6452 -2.2477 H 1 noname 0.0247 65 H28 -0.0511 5.8977 0.2054 H 1 noname 0.0580 66 H29 -1.0778 4.4652 -0.4715 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 9 1 13 10 13 2 14 11 14 1 15 11 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 20 1 23 19 21 1 24 20 22 2 25 21 23 2 26 21 24 1 27 22 25 1 28 22 23 1 29 26 24 1 30 24 27 1 31 28 25 1 32 25 29 1 33 26 30 1 34 26 31 1 35 27 32 1 36 28 33 1 37 28 34 1 38 29 35 1 39 30 36 1 40 32 36 1 41 33 37 1 42 35 37 1 43 3 38 1 44 5 39 1 45 5 40 1 46 7 41 1 47 9 42 1 48 10 43 1 49 13 44 1 50 16 45 1 51 18 46 1 52 26 47 1 53 27 48 1 54 27 49 1 55 28 50 1 56 29 51 1 57 29 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 33 60 1 66 33 61 1 67 34 62 1 68 34 63 1 69 34 64 1 70 35 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1