@MOLECULE 174767 67 72 1 SMALL USER_CHARGES @ATOM 1 O1 1.4165 -2.9824 -1.7121 O.2 1 noname -0.2950 2 C1 2.2207 -2.6686 -0.8081 C.2 1 noname 0.0136 3 N1 3.0430 -3.6454 -0.0708 N.3 1 noname -0.0761 4 C2 2.4495 -1.2817 -0.3638 C.2 1 noname -0.0160 5 C3 2.4233 -4.0137 1.2186 C.3 1 noname 0.0159 6 C4 2.3649 -0.8966 1.0201 C.2 1 noname 0.0137 7 C5 2.7126 -0.3511 -1.4046 C.2 1 noname -0.0139 8 C6 2.7428 -2.9986 2.3324 C.3 1 noname 0.0131 9 N2 2.1865 -1.7064 2.1015 N.3 1 noname -0.1336 10 C7 2.5032 0.4636 1.3604 C.2 1 noname -0.0294 11 C8 2.8710 1.0029 -1.0154 C.2 1 noname -0.0518 12 C9 2.7704 1.4419 0.3463 C.2 1 noname -0.0174 13 C10 2.9721 2.8305 0.6866 C.2 1 noname 0.0306 14 N3 3.5168 3.6807 -0.2658 N.2 1 noname -0.2017 15 C11 2.6613 3.3698 1.9678 C.2 1 noname -0.0078 16 C12 3.7832 5.0042 -0.0541 C.2 1 noname 0.0517 17 C13 2.9159 4.7252 2.2490 C.2 1 noname -0.0130 18 N4 4.3440 5.8128 -1.0170 N.2 1 noname -0.2299 19 C14 3.4737 5.5335 1.2360 C.2 1 noname -0.0095 20 C15 4.5874 7.1406 -0.7686 C.2 1 noname 0.0954 21 C16 3.7930 6.8899 1.4707 C.2 1 noname 0.0569 22 N5 4.3023 7.6143 0.4634 N.2 1 noname -0.2365 23 N6 5.1589 8.0464 -1.6362 N.3 1 noname -0.0528 24 N7 3.7413 7.5401 2.6900 N.3 1 noname -0.0852 25 C17 6.4130 7.6986 -2.2957 C.3 1 noname 0.0380 26 C18 4.6147 9.4061 -1.6756 C.3 1 noname 0.0299 27 C19 2.4992 8.1343 3.1720 C.3 1 noname 0.0365 28 C20 4.9929 7.6715 3.4131 C.3 1 noname 0.0284 29 C21 7.3853 8.9229 -2.3866 C.3 1 noname 0.0625 30 C22 6.1973 7.1231 -3.7022 C.3 1 noname -0.0468 31 C23 5.7385 10.4302 -1.3000 C.3 1 noname 0.0600 32 C24 2.7518 9.5512 3.8031 C.3 1 noname 0.0625 33 C25 1.8668 7.2151 4.2189 C.3 1 noname -0.0469 34 C26 5.2985 9.1843 3.6345 C.3 1 noname 0.0599 35 O2 7.0990 9.8801 -1.3239 O.3 1 noname -0.3783 36 O3 4.1082 10.0501 3.6437 O.3 1 noname -0.3783 37 H1 3.9205 -4.0158 -0.4069 H 1 noname 0.1313 38 H2 1.3480 -3.9679 1.0463 H 1 noname 0.0446 39 H3 2.8898 -4.9563 1.5049 H 1 noname 0.0446 40 H4 2.7889 -0.6597 -2.4472 H 1 noname 0.0631 41 H5 2.2513 -3.3472 3.2407 H 1 noname 0.0445 42 H6 3.8205 -2.8354 2.3242 H 1 noname 0.0445 43 H7 1.5797 -1.3081 2.8039 H 1 noname 0.1281 44 H8 2.4038 0.7582 2.4051 H 1 noname 0.0646 45 H9 3.0786 1.7362 -1.7948 H 1 noname 0.0629 46 H10 2.2240 2.7384 2.7413 H 1 noname 0.0645 47 H11 2.6860 5.1401 3.2304 H 1 noname 0.0632 48 H12 6.8021 6.9192 -1.6406 H 1 noname 0.0493 49 H13 4.3363 9.5804 -2.7150 H 1 noname 0.0459 50 H14 3.8551 9.4407 -0.8947 H 1 noname 0.0459 51 H15 1.8632 8.2053 2.2897 H 1 noname 0.0492 52 H16 4.8178 7.2160 4.3878 H 1 noname 0.0459 53 H17 5.7580 7.2655 2.7514 H 1 noname 0.0459 54 H18 8.3943 8.5630 -2.1854 H 1 noname 0.0582 55 H19 7.1703 9.4513 -3.3154 H 1 noname 0.0582 56 H20 6.2047 6.0342 -3.6543 H 1 noname 0.0247 57 H21 5.2374 7.4632 -4.0907 H 1 noname 0.0247 58 H22 6.9968 7.4632 -4.3605 H 1 noname 0.0247 59 H23 5.7421 11.1959 -2.0757 H 1 noname 0.0580 60 H24 5.5776 10.7099 -0.2588 H 1 noname 0.0580 61 H25 2.1393 10.2635 3.2504 H 1 noname 0.0582 62 H26 2.6303 9.4496 4.8815 H 1 noname 0.0582 63 H27 2.1152 7.5761 5.2169 H 1 noname 0.0247 64 H28 0.7842 7.2116 4.0928 H 1 noname 0.0247 65 H29 2.2506 6.2027 4.0928 H 1 noname 0.0247 66 H30 5.7143 9.2786 4.6377 H 1 noname 0.0580 67 H31 5.8748 9.5192 2.7720 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 9 1 12 10 12 2 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 16 19 1 21 17 19 1 22 18 20 1 23 19 21 2 24 20 22 2 25 20 23 1 26 21 24 1 27 21 22 1 28 25 23 1 29 23 26 1 30 27 24 1 31 24 28 1 32 25 29 1 33 25 30 1 34 26 31 1 35 27 32 1 36 27 33 1 37 28 34 1 38 29 35 1 39 31 35 1 40 32 36 1 41 34 36 1 42 3 37 1 43 5 38 1 44 5 39 1 45 7 40 1 46 8 41 1 47 8 42 1 48 9 43 1 49 10 44 1 50 11 45 1 51 15 46 1 52 17 47 1 53 25 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 33 65 1 71 34 66 1 72 34 67 1 @SUBSTRUCTURE 1 noname 1