@MOLECULE 174708 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 3.3945 -3.3701 -1.0041 O.3 1 noname -0.3783 2 C1 4.0477 -2.0846 -1.2717 C.3 1 noname 0.0625 3 C2 1.9479 -3.4924 -0.8198 C.3 1 noname 0.0599 4 C3 3.3535 -0.8721 -0.5543 C.3 1 noname 0.0365 5 C4 1.1925 -2.1345 -0.7233 C.3 1 noname 0.0284 6 N1 2.0171 -1.1707 -0.0316 N.3 1 noname -0.0839 7 C5 4.2465 -0.3735 0.5837 C.3 1 noname -0.0469 8 C6 1.5562 -0.6562 1.1628 C.2 1 noname 0.0687 9 N2 1.2464 -1.5636 2.1487 N.2 1 noname -0.1960 10 C7 1.3968 0.7379 1.4286 C.2 1 noname 0.0058 11 C8 0.8782 -1.2339 3.4160 C.2 1 noname 0.1307 12 C9 1.0406 1.0606 2.7752 C.2 1 noname 0.0623 13 C10 1.5199 1.8185 0.4976 C.2 1 noname -0.0100 14 O2 0.6003 -2.1744 4.3437 O.3 1 noname -0.2031 15 N3 0.8057 0.0859 3.6960 N.2 1 noname -0.1894 16 N4 0.9071 2.3710 3.1480 N.2 1 noname -0.2026 17 C11 1.3364 3.1642 0.9150 C.2 1 noname -0.0095 18 C12 1.7878 -2.5133 5.0447 C.3 1 noname 0.0800 19 C13 1.0410 3.4175 2.2772 C.2 1 noname 0.0303 20 C14 1.4728 -3.5793 6.0961 C.3 1 noname 0.0704 21 C15 0.8879 4.7237 2.7271 C.2 1 noname -0.0382 22 O3 2.6603 -3.9182 6.7970 O.3 1 noname -0.3821 23 C16 1.2154 5.0502 4.0379 C.2 1 noname -0.0112 24 C17 0.4074 5.7035 1.8661 C.2 1 noname -0.0221 25 C18 2.3680 -4.9075 7.7728 C.3 1 noname 0.0357 26 C19 1.0623 6.3565 4.4878 C.2 1 noname -0.0052 27 C20 0.2543 7.0097 2.3160 C.2 1 noname -0.0188 28 C21 0.5818 7.3362 3.6268 C.2 1 noname 0.0214 29 C22 1.4062 6.6994 5.8646 C.3 1 noname 0.0708 30 O4 0.4331 8.6049 4.0637 O.3 1 noname -0.2736 31 O5 2.4263 7.6873 5.8657 O.3 1 noname -0.3914 32 C23 -0.8715 8.7713 4.5991 C.3 1 noname 0.0423 33 H1 5.0438 -2.1871 -0.8410 H 1 noname 0.0582 34 H2 3.9307 -1.9345 -2.3449 H 1 noname 0.0582 35 H3 1.5983 -3.9854 -1.7269 H 1 noname 0.0580 36 H4 1.8370 -3.9857 0.1459 H 1 noname 0.0580 37 H5 3.1591 -0.0873 -1.2853 H 1 noname 0.0492 38 H6 1.0726 -1.7425 -1.7332 H 1 noname 0.0459 39 H7 0.3190 -2.2787 -0.0874 H 1 noname 0.0459 40 H8 4.6652 -1.2267 1.1174 H 1 noname 0.0247 41 H9 5.0553 0.2306 0.1728 H 1 noname 0.0247 42 H10 3.6550 0.2306 1.2716 H 1 noname 0.0247 43 H11 1.7572 1.6134 -0.5463 H 1 noname 0.0632 44 H12 1.4205 3.9862 0.2040 H 1 noname 0.0645 45 H13 2.4480 -2.9582 4.3002 H 1 noname 0.0597 46 H14 2.0878 -1.6039 5.5652 H 1 noname 0.0597 47 H15 0.8126 -3.1345 6.8406 H 1 noname 0.0590 48 H16 1.1728 -4.4888 5.5755 H 1 noname 0.0590 49 H17 1.5922 4.2819 4.7131 H 1 noname 0.0634 50 H18 0.1506 5.4475 0.8382 H 1 noname 0.0630 51 H19 2.4933 -4.4834 8.7691 H 1 noname 0.0529 52 H20 1.3396 -5.2471 7.6492 H 1 noname 0.0529 53 H21 3.0466 -5.7515 7.6492 H 1 noname 0.0529 54 H22 -0.1225 7.7780 1.6408 H 1 noname 0.0650 55 H23 0.5280 7.1661 6.3106 H 1 noname 0.0615 56 H24 1.8414 5.8100 6.3203 H 1 noname 0.0615 57 H25 2.6556 7.9095 6.7710 H 1 noname 0.2105 58 H26 -0.8210 8.7649 5.6879 H 1 noname 0.0535 59 H27 -1.2849 9.7212 4.2602 H 1 noname 0.0535 60 H28 -1.5101 7.9556 4.2602 H 1 noname 0.0535 @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 1 13 10 13 2 14 11 14 1 15 11 15 2 16 12 16 2 17 12 15 1 18 13 17 1 19 14 18 1 20 16 19 1 21 17 19 2 22 18 20 1 23 19 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 26 28 2 31 26 29 1 32 27 28 1 33 28 30 1 34 29 31 1 35 30 32 1 36 2 33 1 37 2 34 1 38 3 35 1 39 3 36 1 40 4 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 7 41 1 45 7 42 1 46 13 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 20 47 1 51 20 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 25 53 1 57 27 54 1 58 29 55 1 59 29 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 @SUBSTRUCTURE 1 noname 1