@MOLECULE 73506726 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 5.8725 -0.9214 -1.0585 O.3 1 noname -0.2031 2 O2 5.7357 -5.0425 -4.0573 O.2 1 noname -0.3016 3 O3 8.7874 1.6531 -1.3783 O.3 1 noname -0.2740 4 O4 6.6372 0.8933 0.2666 O.2 1 noname -0.2550 5 O5 7.0631 3.8145 -5.3049 O.3 1 noname -0.2810 6 C1 5.2227 -1.5534 0.0778 C.3 1 noname 0.0683 7 C2 3.4016 -2.5499 -4.1504 C.3 1 noname -0.0426 8 C3 5.4957 -3.0806 -0.0329 C.3 1 noname -0.0077 9 C4 2.8047 -1.1216 -4.1243 C.3 1 noname -0.0343 10 C5 4.9028 -2.7473 -4.4998 C.3 1 noname 0.0104 11 C6 5.5472 1.2167 -3.1730 C.2 1 noname 0.0254 12 C7 6.5585 1.1327 -2.1327 C.2 1 noname 0.0096 13 C8 3.6867 -1.3337 0.1013 C.3 1 noname -0.0377 14 C9 3.6940 -0.0098 -4.2283 C.2 1 noname -0.0706 15 C10 5.1285 -3.7341 -1.2882 C.2 1 noname -0.0468 16 C11 5.5159 -3.8750 -3.6685 C.2 1 noname 0.0915 17 C12 4.5138 0.2922 -3.2176 C.2 1 noname -0.0387 18 C13 5.7922 -3.3533 -2.3664 C.2 1 noname 0.0159 19 C14 6.3789 0.4074 -0.8557 C.2 1 noname 0.0971 20 C15 7.7938 1.8287 -2.2752 C.2 1 noname 0.0586 21 C16 5.6999 2.1664 -4.2351 C.2 1 noname -0.0239 22 C17 6.9083 2.9069 -4.3175 C.2 1 noname 0.0310 23 C18 7.9628 2.7096 -3.3755 C.2 1 noname 0.0042 24 H1 5.6275 -1.2128 1.0383 H 1 noname 0.0610 25 H2 3.1780 -3.0544 -3.2105 H 1 noname 0.0274 26 H3 2.8221 -3.1310 -4.8678 H 1 noname 0.0274 27 H4 6.5447 -3.2790 0.1868 H 1 noname 0.0336 28 H5 4.8978 -3.5196 0.7657 H 1 noname 0.0336 29 H6 2.1796 -1.0052 -3.2390 H 1 noname 0.0310 30 H7 2.2177 -1.0873 -5.0421 H 1 noname 0.0310 31 H8 5.4447 -1.8206 -4.3107 H 1 noname 0.0350 32 H9 4.9225 -2.9968 -5.5607 H 1 noname 0.0350 33 H10 3.2619 -1.8303 0.9737 H 1 noname 0.0257 34 H11 3.4731 -0.2660 0.1512 H 1 noname 0.0257 35 H12 3.2461 -1.7505 -0.8044 H 1 noname 0.0257 36 H13 4.4206 -4.4249 -1.3288 H 1 noname 0.0578 37 H14 3.7033 0.5392 -5.0520 H 1 noname 0.0576 38 H15 4.3623 -0.2159 -2.3816 H 1 noname 0.0625 39 H16 6.5103 -2.6789 -2.2680 H 1 noname 0.0656 40 H17 4.9556 2.3074 -4.9181 H 1 noname 0.0656 41 H18 8.8458 3.2062 -3.4942 H 1 noname 0.0677 42 H19 9.5566 2.2054 -1.6306 H 1 noname 0.2182 43 H20 7.9435 4.2374 -5.2247 H 1 noname 0.2181 @BOND 1 1 6 1 2 1 19 1 3 2 16 2 4 3 20 1 5 3 42 1 6 4 19 2 7 5 22 1 8 5 43 1 9 6 8 1 10 6 13 1 11 6 24 1 12 7 9 1 13 7 10 1 14 7 25 1 15 7 26 1 16 8 15 1 17 8 27 1 18 8 28 1 19 9 14 1 20 9 29 1 21 9 30 1 22 10 16 1 23 10 31 1 24 10 32 1 25 11 12 2 26 11 17 1 27 11 21 1 28 12 19 1 29 12 20 1 30 13 33 1 31 13 34 1 32 13 35 1 33 14 17 2 34 14 37 1 35 15 18 2 36 15 36 1 37 16 18 1 38 17 38 1 39 18 39 1 40 20 23 2 41 21 22 2 42 21 40 1 43 22 23 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1