@MOLECULE 71587630 46 46 1 SMALL USER_CHARGES @ATOM 1 S1 4.1524 1.7811 -3.7352 S.3 1 noname -0.0295 2 S2 5.2409 -2.9244 -5.3105 S.3 1 noname -0.0319 3 O1 1.3226 3.0280 -2.9039 O.2 1 noname -0.2932 4 O2 0.8885 -1.5019 -1.6158 O.3 1 noname -0.2138 5 O3 1.5100 -2.0153 -3.6625 O.2 1 noname -0.2493 6 O4 6.1159 1.7435 -5.4268 O.2 1 noname -0.2820 7 O5 4.3999 -5.0710 -6.4950 O.2 1 noname -0.2843 8 N1 0.1096 1.1116 -3.3506 N.3 1 noname -0.0598 9 C1 -0.2413 -0.2985 -3.3839 C.3 1 noname 0.1028 10 C2 -0.6186 -0.4463 -4.8718 C.3 1 noname -0.0263 11 C3 -1.2010 0.9021 -5.3077 C.3 1 noname -0.0379 12 C4 -0.8043 1.8430 -4.1744 C.3 1 noname 0.0067 13 C5 1.1732 1.7887 -2.7455 C.2 1 noname 0.0474 14 C6 2.2208 1.1871 -1.8940 C.3 1 noname 0.0396 15 C7 0.7607 -1.3128 -2.9365 C.2 1 noname 0.1441 16 C8 3.3634 0.5362 -2.7020 C.3 1 noname 0.0117 17 C9 2.7984 2.2561 -0.9642 C.3 1 noname -0.0534 18 C10 5.7167 -0.3724 -4.4873 C.3 1 noname 0.0348 19 C11 5.4332 1.0515 -4.6409 C.2 1 noname 0.1298 20 C12 4.8914 -1.1689 -5.4999 C.3 1 noname 0.0112 21 C13 7.2058 -0.6252 -4.7315 C.3 1 noname -0.0539 22 C14 4.3077 -3.8250 -6.4555 C.2 1 noname 0.1266 23 C15 3.4123 -3.1298 -7.3756 C.3 1 noname 0.0049 24 H1 -1.1608 -0.4679 -2.7874 H 1 noname 0.0580 25 H2 -1.3773 -1.2215 -4.9790 H 1 noname 0.0288 26 H3 0.2886 -0.6371 -5.4452 H 1 noname 0.0288 27 H4 -2.2875 0.8298 -5.3565 H 1 noname 0.0280 28 H5 -0.7755 1.1838 -6.2708 H 1 noname 0.0280 29 H6 -1.6884 2.1044 -3.5929 H 1 noname 0.0436 30 H7 -0.3922 2.7949 -4.5092 H 1 noname 0.0436 31 H8 1.7738 0.3649 -1.3352 H 1 noname 0.0403 32 H9 2.9577 -0.2551 -3.3324 H 1 noname 0.0392 33 H10 4.0983 0.1139 -2.0166 H 1 noname 0.0392 34 H11 3.5710 1.8124 -0.3362 H 1 noname 0.0238 35 H12 2.0043 2.6573 -0.3344 H 1 noname 0.0238 36 H13 3.2313 3.0600 -1.5594 H 1 noname 0.0238 37 H14 5.4555 -0.6880 -3.4772 H 1 noname 0.0398 38 H15 1.7207 -1.8458 -1.2389 H 1 noname 0.2213 39 H16 3.8305 -0.9888 -5.3259 H 1 noname 0.0392 40 H17 5.1526 -0.8533 -6.5100 H 1 noname 0.0392 41 H18 7.4174 -1.6883 -4.6169 H 1 noname 0.0238 42 H19 7.4670 -0.3096 -5.7416 H 1 noname 0.0238 43 H20 7.7937 -0.0578 -4.0101 H 1 noname 0.0238 44 H21 2.6666 -2.5743 -6.8068 H 1 noname 0.0319 45 H22 2.9133 -3.8570 -8.0160 H 1 noname 0.0319 46 H23 3.9887 -2.4389 -7.9909 H 1 noname 0.0319 @BOND 1 1 16 1 2 1 19 1 3 2 20 1 4 2 22 1 5 3 13 2 6 4 15 1 7 4 38 1 8 5 15 2 9 6 19 2 10 7 22 2 11 8 9 1 12 8 12 1 13 8 13 1 14 9 10 1 15 9 15 1 16 9 24 1 17 10 11 1 18 10 25 1 19 10 26 1 20 11 12 1 21 11 27 1 22 11 28 1 23 12 29 1 24 12 30 1 25 13 14 1 26 14 16 1 27 14 17 1 28 14 31 1 29 16 32 1 30 16 33 1 31 17 34 1 32 17 35 1 33 17 36 1 34 18 19 1 35 18 20 1 36 18 21 1 37 18 37 1 38 20 39 1 39 20 40 1 40 21 41 1 41 21 42 1 42 21 43 1 43 22 23 1 44 23 44 1 45 23 45 1 46 23 46 1 @SUBSTRUCTURE 1 noname 1