@MOLECULE 59813054 56 58 1 SMALL USER_CHARGES @ATOM 1 S1 1.6255 1.8967 3.5110 S.3 1 noname -0.0086 2 O1 2.0877 -1.2313 1.4769 O.2 1 noname -0.2812 3 O2 2.5199 0.2032 5.5513 O.2 1 noname -0.2718 4 O3 3.0662 7.1043 -0.0172 O.3 1 noname -0.2742 5 O4 -1.6604 -0.3163 2.7901 O.3 1 noname -0.2135 6 O5 -1.8826 -0.6993 4.9984 O.2 1 noname -0.2490 7 O6 2.2437 -3.0063 6.6135 O.3 1 noname -0.2184 8 O7 2.4659 -2.6233 4.4052 O.2 1 noname -0.2552 9 N1 1.1702 -0.5371 3.6116 N.3 1 noname 0.1003 10 N2 1.7605 9.5244 -2.2310 N.3 1 noname -0.1001 11 N3 1.1581 11.3683 -3.4774 N.2 1 noname -0.2672 12 C1 1.5524 1.1495 1.8329 C.3 1 noname 0.0919 13 C2 2.6740 1.6499 0.8812 C.3 1 noname -0.0069 14 C3 0.1858 -1.4605 4.0195 C.3 1 noname 0.1206 15 C4 1.6551 -0.3268 2.2235 C.2 1 noname 0.0995 16 C5 2.7562 3.0919 0.6046 C.2 1 noname -0.0650 17 C6 1.9020 0.3912 4.4811 C.2 1 noname 0.0918 18 C7 0.4605 -1.8925 5.3868 C.3 1 noname 0.0596 19 C8 -1.1915 -0.7967 3.9614 C.2 1 noname 0.1446 20 C9 1.7804 3.9637 1.1686 C.2 1 noname -0.0470 21 C10 3.9088 3.5489 -0.1154 C.2 1 noname -0.0470 22 C11 3.0848 5.7949 0.2933 C.2 1 noname 0.0000 23 C12 1.9738 5.3400 1.0659 C.2 1 noname -0.0291 24 C13 4.1021 4.9519 -0.2653 C.2 1 noname -0.0291 25 C14 1.7748 -2.5259 5.4423 C.2 1 noname 0.1358 26 C15 2.3891 8.8373 -1.1686 C.3 1 noname 0.0282 27 C16 2.2598 7.3542 -1.1923 C.3 1 noname 0.0665 28 C17 1.8412 10.8657 -2.3873 C.2 1 noname 0.0238 29 C18 0.4123 9.1212 -2.3190 C.3 1 noname -0.0069 30 C19 2.5645 11.7660 -1.5343 C.2 1 noname -0.0355 31 C20 2.5291 13.1415 -1.8723 C.2 1 noname -0.0461 32 C21 1.1113 12.7068 -3.8240 C.2 1 noname -0.0084 33 C22 1.8145 13.6319 -3.0038 C.2 1 noname -0.0606 34 H1 0.5812 1.3335 1.3805 H 1 noname 0.0521 35 H2 2.6236 1.1017 -0.0596 H 1 noname 0.0332 36 H3 3.6451 1.3892 1.3021 H 1 noname 0.0332 37 H4 0.2009 -2.3247 3.3554 H 1 noname 0.0591 38 H5 -0.3004 -2.6063 5.7021 H 1 noname 0.0394 39 H6 0.4454 -1.0282 6.0508 H 1 noname 0.0394 40 H7 0.9566 3.5878 1.6383 H 1 noname 0.0626 41 H8 4.5745 2.8849 -0.5108 H 1 noname 0.0626 42 H9 1.3446 5.9981 1.5257 H 1 noname 0.0650 43 H10 4.9176 5.3355 -0.7429 H 1 noname 0.0650 44 H11 2.0168 9.2194 -0.2181 H 1 noname 0.0459 45 H12 3.4403 9.1232 -1.1316 H 1 noname 0.0459 46 H13 1.2255 7.0764 -0.9891 H 1 noname 0.0585 47 H14 2.6309 6.8719 -2.0966 H 1 noname 0.0585 48 H15 -2.2694 0.4515 2.7840 H 1 noname 0.2213 49 H16 -0.0727 9.6513 -3.1387 H 1 noname 0.0398 50 H17 -0.0980 9.3528 -1.3841 H 1 noname 0.0398 51 H18 0.3653 8.0477 -2.5023 H 1 noname 0.0398 52 H19 3.2083 -3.0216 6.7858 H 1 noname 0.2213 53 H20 3.0809 11.4303 -0.7212 H 1 noname 0.0656 54 H21 3.0335 13.8051 -1.2844 H 1 noname 0.0624 55 H22 0.5889 13.0204 -4.6421 H 1 noname 0.0839 56 H23 1.8074 14.6284 -3.2215 H 1 noname 0.0638 @BOND 1 1 12 1 2 1 17 1 3 2 15 2 4 3 17 2 5 4 22 1 6 4 27 1 7 5 19 1 8 5 48 1 9 6 19 2 10 7 25 1 11 7 52 1 12 8 25 2 13 9 14 1 14 9 15 1 15 9 17 1 16 10 26 1 17 10 28 1 18 10 29 1 19 11 28 1 20 11 32 2 21 12 13 1 22 12 15 1 23 12 34 1 24 13 16 1 25 13 35 1 26 13 36 1 27 14 18 1 28 14 19 1 29 14 37 1 30 16 20 2 31 16 21 1 32 18 25 1 33 18 38 1 34 18 39 1 35 20 23 1 36 20 40 1 37 21 24 2 38 21 41 1 39 22 23 2 40 22 24 1 41 23 42 1 42 24 43 1 43 26 27 1 44 26 44 1 45 26 45 1 46 27 46 1 47 27 47 1 48 28 30 2 49 29 49 1 50 29 50 1 51 29 51 1 52 30 31 1 53 30 53 1 54 31 33 2 55 31 54 1 56 32 33 1 57 32 55 1 58 33 56 1 @SUBSTRUCTURE 1 noname 1