@MOLECULE 174294 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.1294 3.3692 -1.0659 O.3 1 noname -0.3783 2 C1 4.0677 3.7064 -0.1241 C.3 1 noname 0.0625 3 C2 4.7617 2.6062 -2.2682 C.3 1 noname 0.0600 4 C3 3.2850 2.4278 0.3126 C.3 1 noname 0.0380 5 C4 3.6258 1.5601 -2.0404 C.3 1 noname 0.0299 6 N1 3.5668 1.3062 -0.6187 N.3 1 noname -0.0528 7 C5 3.6055 2.2560 1.8168 C.3 1 noname -0.0468 8 C6 3.8238 0.0199 -0.2392 C.2 1 noname 0.0954 9 N2 4.9070 -0.6743 -0.7064 N.2 1 noname -0.2299 10 N3 3.0055 -0.5751 0.6564 N.2 1 noname -0.2366 11 C7 5.2167 -1.9070 -0.2402 C.2 1 noname 0.0515 12 C8 3.2141 -1.8140 1.1501 C.2 1 noname 0.0568 13 N4 6.3487 -2.5528 -0.6871 N.2 1 noname -0.2030 14 C9 4.3783 -2.5309 0.7420 C.2 1 noname -0.0105 15 N5 2.2005 -2.2916 1.9637 N.3 1 noname -0.0852 16 C10 6.7256 -3.7913 -0.2372 C.2 1 noname 0.0303 17 C11 4.7586 -3.8187 1.2079 C.2 1 noname -0.0133 18 C12 2.2782 -2.2778 3.4264 C.3 1 noname 0.0365 19 C13 0.9670 -2.7226 1.3138 C.3 1 noname 0.0284 20 C14 7.8799 -4.3899 -0.7284 C.2 1 noname -0.0263 21 C15 5.9343 -4.4602 0.7309 C.2 1 noname -0.0090 22 C16 0.9443 -1.8551 4.1136 C.3 1 noname 0.0625 23 C17 3.4004 -1.3364 3.8686 C.3 1 noname -0.0469 24 C18 -0.2294 -1.8660 1.8110 C.3 1 noname 0.0599 25 C19 8.9481 -3.6033 -1.1434 C.2 1 noname -0.0219 26 C20 7.9661 -5.7751 -0.8046 C.2 1 noname -0.0329 27 O2 -0.0860 -1.3702 3.1946 O.3 1 noname -0.3783 28 C21 10.1025 -4.2019 -1.6346 C.2 1 noname -0.0348 29 C22 9.1204 -6.3737 -1.2957 C.2 1 noname -0.0496 30 C23 10.1886 -5.5871 -1.7107 C.2 1 noname -0.0396 31 C24 11.2245 -3.3756 -2.0705 C.3 1 noname 0.0683 32 O3 10.8035 -2.5246 -3.1263 O.3 1 noname -0.3915 33 H1 4.5785 4.0984 0.7554 H 1 noname 0.0582 34 H2 3.3798 4.3410 -0.6828 H 1 noname 0.0582 35 H3 4.3703 3.3534 -2.9585 H 1 noname 0.0580 36 H4 5.6613 2.0462 -2.5237 H 1 noname 0.0580 37 H5 2.2003 2.4393 0.2058 H 1 noname 0.0493 38 H6 2.6733 2.0196 -2.3043 H 1 noname 0.0459 39 H7 3.9235 0.6189 -2.5026 H 1 noname 0.0459 40 H8 3.6570 1.1943 2.0584 H 1 noname 0.0247 41 H9 4.5631 2.7263 2.0403 H 1 noname 0.0247 42 H10 2.8222 2.7263 2.4112 H 1 noname 0.0247 43 H11 4.1360 -4.3246 1.9458 H 1 noname 0.0632 44 H12 2.5003 -3.3138 3.6820 H 1 noname 0.0492 45 H13 1.1072 -2.5122 0.2536 H 1 noname 0.0459 46 H14 0.8033 -3.7467 1.6493 H 1 noname 0.0459 47 H15 6.2230 -5.4444 1.0998 H 1 noname 0.0645 48 H16 0.5149 -2.7556 4.5526 H 1 noname 0.0582 49 H17 1.1715 -0.9960 4.7449 H 1 noname 0.0582 50 H18 3.4393 -1.3038 4.9574 H 1 noname 0.0247 51 H19 4.3526 -1.6993 3.4817 H 1 noname 0.0247 52 H20 3.2087 -0.3356 3.4817 H 1 noname 0.0247 53 H21 -0.2493 -0.9673 1.1944 H 1 noname 0.0580 54 H22 -1.0966 -2.5257 1.8407 H 1 noname 0.0580 55 H23 8.8806 -2.5170 -1.0837 H 1 noname 0.0633 56 H24 7.1284 -6.3920 -0.4791 H 1 noname 0.0629 57 H25 9.1880 -7.4600 -1.3555 H 1 noname 0.0622 58 H26 11.0938 -6.0565 -2.0959 H 1 noname 0.0626 59 H27 11.4880 -2.7230 -1.2381 H 1 noname 0.0614 60 H28 11.9723 -4.0445 -2.4965 H 1 noname 0.0614 61 H29 10.5077 -3.0573 -3.8681 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 31 32 1 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 29 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 @SUBSTRUCTURE 1 noname 1