@MOLECULE 37 40 1 SMALL USER_CHARGES @ATOM 1 C1 2.5991 -7.0923 1.9329 C.3 1 noname 0.0282 2 C2 2.9159 -7.9399 3.1895 C.3 1 noname 0.0599 3 O1 1.7827 -8.7720 3.5173 O.3 1 noname -0.3786 4 C3 0.5554 -8.0335 3.7041 C.3 1 noname 0.0599 5 C4 0.2532 -7.0849 2.5137 C.3 1 noname 0.0282 6 N1 1.4293 -6.2740 2.2075 N.3 1 noname -0.0830 7 C5 1.3903 -4.8715 2.2173 C.2 1 noname 0.0722 8 N2 0.1731 -4.2771 2.4279 N.2 1 noname -0.2330 9 C6 -0.0609 -2.9385 2.4922 C.2 1 noname 0.0781 10 N3 0.9744 -2.0873 2.3090 N.2 1 noname -0.2426 11 C7 2.2182 -2.5573 2.0764 C.2 1 noname 0.0846 12 C8 2.4631 -3.9462 2.0462 C.2 1 noname -0.0019 13 S1 4.1970 -4.0791 1.7813 S.3 1 noname -0.2068 14 C9 4.5220 -2.3639 1.6500 C.2 1 noname 0.0391 15 C10 3.3105 -1.7052 1.8477 C.2 1 noname 0.0317 16 C11 -1.3472 -2.4225 2.7345 C.2 1 noname -0.0099 17 C12 -2.4364 -2.7932 1.9142 C.2 1 noname 0.0068 18 C13 -3.7152 -2.2483 2.1379 C.2 1 noname 0.0107 19 C14 -3.9193 -1.3466 3.1992 C.2 1 noname -0.0150 20 C15 -2.8434 -0.9812 4.0278 C.2 1 noname -0.0397 21 C16 -1.5605 -1.5065 3.7913 C.2 1 noname -0.0326 22 O2 -4.7443 -2.5850 1.3261 O.3 1 noname -0.2851 23 H1 3.4223 -6.3942 1.7810 H 1 noname 0.0459 24 H2 2.3062 -7.7721 1.1328 H 1 noname 0.0459 25 H3 3.7194 -8.6306 2.9339 H 1 noname 0.0580 26 H4 3.0301 -7.2590 4.0330 H 1 noname 0.0580 27 H5 -0.2267 -8.7925 3.7246 H 1 noname 0.0580 28 H6 0.7345 -7.4116 4.5811 H 1 noname 0.0580 29 H7 0.0862 -7.7031 1.6317 H 1 noname 0.0459 30 H8 -0.5121 -6.3799 2.8381 H 1 noname 0.0459 31 H9 5.4064 -1.7557 1.4606 H 1 noname 0.0740 32 H10 3.2249 -0.6188 1.8253 H 1 noname 0.0654 33 H11 -2.2889 -3.5052 1.1021 H 1 noname 0.0657 34 H12 -4.9107 -0.9311 3.3795 H 1 noname 0.0650 35 H13 -3.0041 -0.2895 4.8548 H 1 noname 0.0623 36 H14 -0.7298 -1.2031 4.4285 H 1 noname 0.0630 37 H15 -5.5037 -2.8334 1.8583 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 2 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 2 13 7 12 1 14 12 13 1 15 13 14 1 16 14 15 2 17 11 15 1 18 9 16 1 19 16 17 2 20 17 18 1 21 18 19 2 22 19 20 1 23 20 21 2 24 16 21 1 25 18 22 1 26 1 23 1 27 1 24 1 28 2 25 1 29 2 26 1 30 4 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 14 31 1 35 15 32 1 36 17 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 22 37 1 @SUBSTRUCTURE 1 noname 1