@MOLECULE 174292 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.0571 3.4019 -1.0464 O.3 1 noname -0.3783 2 C1 4.0328 3.7356 -0.0630 C.3 1 noname 0.0625 3 C2 4.6398 2.6589 -2.2450 C.3 1 noname 0.0600 4 C3 3.2540 2.4581 0.3841 C.3 1 noname 0.0380 5 C4 3.5029 1.6199 -1.9910 C.3 1 noname 0.0299 6 N1 3.4920 1.3470 -0.5716 N.3 1 noname -0.0528 7 C5 3.6261 2.2628 1.8735 C.3 1 noname -0.0468 8 C6 3.7501 0.0533 -0.2188 C.2 1 noname 0.0954 9 N2 4.8095 -0.6440 -0.7336 N.2 1 noname -0.2299 10 N3 2.9587 -0.5465 0.6972 N.2 1 noname -0.2366 11 C7 5.1240 -1.8857 -0.2953 C.2 1 noname 0.0515 12 C8 3.1730 -1.7940 1.1665 C.2 1 noname 0.0567 13 N4 6.2332 -2.5354 -0.7909 N.2 1 noname -0.2032 14 C9 4.3151 -2.5155 0.7077 C.2 1 noname -0.0106 15 N5 2.1844 -2.2736 2.0092 N.3 1 noname -0.0852 16 C10 6.6142 -3.7833 -0.3714 C.2 1 noname 0.0303 17 C11 4.6995 -3.8130 1.1423 C.2 1 noname -0.0133 18 C12 2.3141 -2.2806 3.4682 C.3 1 noname 0.0365 19 C13 0.9246 -2.6846 1.3980 C.3 1 noname 0.0284 20 C14 7.7447 -4.3854 -0.9114 C.2 1 noname -0.0288 21 C15 5.8514 -4.4583 0.6152 C.2 1 noname -0.0091 22 C16 1.0095 -1.8556 4.2082 C.3 1 noname 0.0625 23 C17 3.4600 -1.3555 3.8828 C.3 1 noname -0.0469 24 C18 -0.2453 -1.8242 1.9489 C.3 1 noname 0.0599 25 C19 8.8049 -3.6027 -1.3535 C.2 1 noname -0.0302 26 C20 7.8150 -5.7701 -1.0092 C.2 1 noname -0.0302 27 O2 -0.0482 -1.3489 3.3330 O.3 1 noname -0.3783 28 C21 9.9354 -4.2047 -1.8935 C.2 1 noname -0.0410 29 C22 8.9455 -6.3722 -1.5491 C.2 1 noname -0.0410 30 C23 10.0057 -5.5895 -1.9913 C.2 1 noname -0.0335 31 C24 11.1931 -6.2219 -2.5584 C.3 1 noname 0.0683 32 O3 12.1292 -6.4850 -1.5236 O.3 1 noname -0.3915 33 H1 4.5781 4.1108 0.8030 H 1 noname 0.0582 34 H2 3.3314 4.3839 -0.5883 H 1 noname 0.0582 35 H3 4.2312 3.4189 -2.9109 H 1 noname 0.0580 36 H4 5.5245 2.0945 -2.5399 H 1 noname 0.0580 37 H5 2.1664 2.4809 0.3161 H 1 noname 0.0493 38 H6 2.5460 2.0915 -2.2146 H 1 noname 0.0459 39 H7 3.7752 0.6825 -2.4761 H 1 noname 0.0459 40 H8 3.6820 1.1975 2.0973 H 1 noname 0.0247 41 H9 4.5926 2.7267 2.0704 H 1 noname 0.0247 42 H10 2.8657 2.7267 2.5018 H 1 noname 0.0247 43 H11 4.0988 -4.3234 1.8951 H 1 noname 0.0632 44 H12 2.5354 -3.3220 3.7019 H 1 noname 0.0492 45 H13 1.0291 -2.4609 0.3363 H 1 noname 0.0459 46 H14 0.7632 -3.7117 1.7252 H 1 noname 0.0459 47 H15 6.1438 -5.4500 0.9603 H 1 noname 0.0645 48 H16 0.5874 -2.7582 4.6500 H 1 noname 0.0582 49 H17 1.2670 -1.0073 4.8424 H 1 noname 0.0582 50 H18 3.5155 -1.3108 4.9705 H 1 noname 0.0247 51 H19 4.3995 -1.7409 3.4867 H 1 noname 0.0247 52 H20 3.2815 -0.3559 3.4867 H 1 noname 0.0247 53 H21 -0.2786 -0.9170 1.3455 H 1 noname 0.0580 54 H22 -1.1170 -2.4766 2.0006 H 1 noname 0.0580 55 H23 8.7497 -2.5168 -1.2768 H 1 noname 0.0629 56 H24 6.9836 -6.3839 -0.6624 H 1 noname 0.0629 57 H25 10.7667 -3.5910 -2.2402 H 1 noname 0.0626 58 H26 9.0007 -7.4581 -1.6258 H 1 noname 0.0626 59 H27 10.8874 -7.1928 -2.9484 H 1 noname 0.0614 60 H28 11.6636 -5.4931 -3.2184 H 1 noname 0.0614 61 H29 12.2277 -7.4337 -1.4148 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 29 30 1 35 30 31 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 28 57 1 62 29 58 1 63 31 59 1 64 31 60 1 65 32 61 1 @SUBSTRUCTURE 1 noname 1