@MOLECULE 50194907 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 6.0588 -5.6925 4.2228 S 1 noname -0.0324 2 O1 6.0007 -5.4018 5.7849 O.2 1 noname -0.1968 3 O2 4.9067 -6.7160 3.8310 O.2 1 noname -0.1968 4 C1 5.8372 -4.2140 3.3524 C.2 1 noname 0.0134 5 C2 7.6593 -6.4015 3.8035 C.3 1 noname 0.0505 6 C3 6.3701 -4.0721 2.0764 C.2 1 noname 0.0143 7 C4 5.1263 -3.1679 3.9289 C.2 1 noname 0.0143 8 C5 6.1920 -2.8841 1.3771 C.2 1 noname -0.0288 9 C6 4.9482 -1.9799 3.2296 C.2 1 noname -0.0288 10 C7 5.4811 -1.8380 1.9536 C.2 1 noname -0.0140 11 C8 5.2941 -0.5902 1.2190 C.3 1 noname 0.0282 12 N1 3.9159 -0.3516 1.0411 N.3 1 noname -0.0653 13 C9 3.5044 0.7443 0.3890 C.2 1 noname 0.0419 14 O3 4.3423 1.5551 -0.0615 O.2 1 noname -0.2851 15 C10 2.1457 0.9795 0.2135 C.2 1 noname 0.0493 16 N2 1.2448 -0.0487 0.1133 N.2 1 noname -0.2367 17 C11 1.6213 2.2996 0.1290 C.2 1 noname 0.0058 18 C12 -0.1197 0.0976 -0.0758 C.2 1 noname 0.0627 19 C13 0.2158 2.5096 -0.0181 C.2 1 noname 0.0370 20 C14 -0.6982 1.4172 -0.1158 C.2 1 noname 0.0270 21 C15 -0.8010 -1.1227 -0.3408 C.2 1 noname 0.0122 22 N3 -0.2563 3.7628 -0.0657 N.3 1 noname -0.1404 23 C16 -1.9716 1.6009 -0.2333 C.1 1 noname 0.0767 24 C17 -0.6703 -2.2225 0.5303 C.2 1 noname 0.0555 25 C18 -1.5550 -1.3339 -1.5315 C.2 1 noname -0.0055 26 N4 -3.1031 1.7642 -0.3377 N.1 1 noname -0.1799 27 S2 -1.5735 -3.4441 -0.3703 S.3 1 noname -0.1974 28 C19 0.0173 -2.3236 1.8142 C.3 1 noname 0.0310 29 C20 -2.1553 -2.5742 -1.7911 C.2 1 noname 0.0198 30 N5 1.0602 -3.3447 1.7295 N.3 1 noname -0.3077 31 C21 1.7488 -3.4459 3.0152 C.3 1 noname 0.0209 32 C22 0.7901 -3.8143 4.0530 C.2 1 noname -0.0488 33 C23 1.2146 -3.9707 5.3673 C.2 1 noname -0.0532 34 C24 -0.5470 -4.0086 3.7266 C.2 1 noname -0.0532 35 C25 0.3020 -4.3214 6.3553 C.2 1 noname -0.0595 36 C26 -1.4596 -4.3594 4.7146 C.2 1 noname -0.0595 37 C27 -1.0351 -4.5157 6.0290 C.2 1 noname -0.0613 38 H1 8.2012 -6.6416 4.7183 H 1 noname 0.0430 39 H2 7.5125 -7.3099 3.2192 H 1 noname 0.0430 40 H3 8.2334 -5.6824 3.2192 H 1 noname 0.0430 41 H4 6.9276 -4.8924 1.6243 H 1 noname 0.0638 42 H5 4.7084 -3.2792 4.9295 H 1 noname 0.0638 43 H6 6.6099 -2.7728 0.3765 H 1 noname 0.0626 44 H7 4.3907 -1.1596 3.6817 H 1 noname 0.0626 45 H8 5.6630 0.2178 1.8508 H 1 noname 0.0483 46 H9 5.7086 -0.7346 0.2213 H 1 noname 0.0483 47 H10 3.2065 -0.9807 1.3890 H 1 noname 0.1317 48 H11 2.2984 3.1524 0.1771 H 1 noname 0.0664 49 H12 0.3844 4.5434 -0.0836 H 1 noname 0.1243 50 H13 -1.2527 3.9268 -0.0836 H 1 noname 0.1243 51 H14 -1.6749 -0.5304 -2.2583 H 1 noname 0.0638 52 H15 0.5215 -1.3709 1.9765 H 1 noname 0.0487 53 H16 -0.7165 -2.6818 2.5363 H 1 noname 0.0487 54 H17 -2.7725 -2.7677 -2.6684 H 1 noname 0.0739 55 H18 1.2722 -3.8950 0.9095 H 1 noname 0.1229 56 H19 2.4538 -4.2729 2.9308 H 1 noname 0.0478 57 H20 2.1080 -2.4463 3.2598 H 1 noname 0.0478 58 H21 2.2631 -3.8183 5.6232 H 1 noname 0.0626 59 H22 -0.8798 -3.8860 2.6960 H 1 noname 0.0626 60 H23 0.6348 -4.4440 7.3860 H 1 noname 0.0622 61 H24 -2.5081 -4.5118 4.4587 H 1 noname 0.0622 62 H25 -1.7508 -4.7908 6.8038 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 22 1 23 19 20 1 24 20 23 1 25 21 24 2 26 21 25 1 27 23 26 3 28 24 27 1 29 24 28 1 30 25 29 2 31 27 29 1 32 28 30 1 33 30 31 1 34 31 32 1 35 32 33 2 36 32 34 1 37 33 35 1 38 34 36 2 39 35 37 2 40 36 37 1 41 5 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 7 42 1 46 8 43 1 47 9 44 1 48 11 45 1 49 11 46 1 50 12 47 1 51 17 48 1 52 22 49 1 53 22 50 1 54 25 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 33 58 1 62 34 59 1 63 35 60 1 64 36 61 1 65 37 62 1 @SUBSTRUCTURE 1 noname 1