@MOLECULE 78358176 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 -2.5038 0.7037 1.1830 S.3 1 noname -0.0349 2 O1 -0.1385 5.2853 -5.9363 O.3 1 noname -0.3728 3 O2 1.4364 4.9252 -1.4957 O.3 1 noname -0.3882 4 O3 0.0517 6.5595 -2.8246 O.3 1 noname -0.3875 5 O4 -0.2401 8.4324 -7.7772 O.3 1 noname -0.3938 6 N1 0.7407 2.0748 -2.6057 N.3 1 noname 0.0773 7 N2 1.7065 1.4107 -3.1863 N.2 1 noname -0.2110 8 N3 1.8324 0.2135 -2.6810 N.2 1 noname -0.1442 9 N4 -0.8519 1.4951 -0.7993 N.2 1 noname -0.2188 10 N5 -0.4927 -0.6853 0.0180 N.2 1 noname -0.2354 11 N6 1.1920 -2.1079 -0.8320 N.3 1 noname -0.0991 12 C1 0.2638 3.3735 -2.9154 C.3 1 noname 0.0228 13 C2 1.3031 4.4912 -2.8412 C.3 1 noname 0.1032 14 C3 -0.3887 4.9541 -4.5783 C.3 1 noname 0.0881 15 C4 -0.1898 3.4587 -4.3759 C.3 1 noname -0.0006 16 C5 0.6757 5.6167 -3.6837 C.3 1 noname 0.1080 17 C6 0.1842 1.2888 -1.6667 C.2 1 noname 0.1482 18 C7 -0.3241 6.6804 -6.1252 C.3 1 noname 0.0703 19 C8 0.9064 0.0977 -1.7352 C.2 1 noname 0.0379 20 C9 -0.0546 7.0373 -7.5884 C.3 1 noname 0.0666 21 C10 0.5456 -0.9342 -0.8406 C.2 1 noname 0.0934 22 C11 -1.2020 0.4941 0.0630 C.2 1 noname 0.0920 23 C12 -3.2111 2.3465 0.9802 C.3 1 noname 0.0008 24 C13 -4.3624 2.5318 1.9707 C.3 1 noname -0.0465 25 C14 -4.9636 3.9282 1.7984 C.3 1 noname -0.0646 26 H1 -0.5489 3.6429 -2.2350 H 1 noname 0.0557 27 H2 2.2118 4.1302 -3.3229 H 1 noname 0.0649 28 H3 -1.3784 5.2663 -4.2448 H 1 noname 0.0632 29 H4 -1.1450 2.9463 -4.4902 H 1 noname 0.0315 30 H5 0.6044 3.1000 -5.0306 H 1 noname 0.0315 31 H6 1.4642 6.0944 -4.2652 H 1 noname 0.0655 32 H7 2.1029 5.6420 -1.4482 H 1 noname 0.2106 33 H8 -0.3477 7.2759 -3.3609 H 1 noname 0.2106 34 H9 -1.3490 6.9486 -5.8687 H 1 noname 0.0590 35 H10 0.3662 7.2288 -5.4843 H 1 noname 0.0590 36 H11 -0.7449 6.4889 -8.2292 H 1 noname 0.0587 37 H12 0.9703 6.7691 -7.8449 H 1 noname 0.0587 38 H13 0.8053 -2.6851 -0.1551 H 1 noname 0.1258 39 H14 1.1090 -2.5291 -1.7018 H 1 noname 0.1258 40 H15 -0.0675 8.6610 -8.7144 H 1 noname 0.2101 41 H16 -3.5858 2.4577 -0.0373 H 1 noname 0.0384 42 H17 -2.4446 3.0980 1.1693 H 1 noname 0.0384 43 H18 -5.1290 1.7803 1.7816 H 1 noname 0.0272 44 H19 -3.9878 2.4206 2.9883 H 1 noname 0.0272 45 H20 -5.7838 4.0602 2.5040 H 1 noname 0.0231 46 H21 -5.3383 4.0394 0.7809 H 1 noname 0.0231 47 H22 -4.1971 4.6797 1.9875 H 1 noname 0.0231 @BOND 1 1 22 1 2 1 23 1 3 14 2 1 4 2 18 1 5 13 3 1 6 3 32 1 7 16 4 1 8 4 33 1 9 5 20 1 10 5 40 1 11 6 7 1 12 12 6 1 13 6 17 1 14 7 8 2 15 8 19 1 16 9 17 2 17 9 22 1 18 10 21 1 19 10 22 2 20 11 21 1 21 11 38 1 22 11 39 1 23 12 13 1 24 12 15 1 25 12 26 1 26 13 16 1 27 13 27 1 28 14 15 1 29 14 16 1 30 14 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 17 19 1 35 18 20 1 36 18 34 1 37 18 35 1 38 19 21 2 39 20 36 1 40 20 37 1 41 23 24 1 42 23 41 1 43 23 42 1 44 24 25 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 @SUBSTRUCTURE 1 noname 1