@MOLECULE 71587674 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 6.7445 0.9309 -3.7718 S 1 noname -0.0393 2 S2 3.3477 4.3945 4.3035 S 1 noname -0.0437 3 O1 8.3325 1.3847 -4.1301 O.3 1 noname -0.1473 4 O2 6.5604 0.8468 -2.1948 O.2 1 noname -0.1668 5 O3 6.4408 -0.4900 -4.4175 O.2 1 noname -0.1668 6 O4 8.7751 4.0305 -1.6675 O.2 1 noname -0.2871 7 O5 4.3810 4.5438 5.6324 O.3 1 noname -0.1485 8 O6 2.4190 3.1181 4.4950 O.2 1 noname -0.1685 9 O7 2.4421 5.6962 4.1874 O.2 1 noname -0.1685 10 N1 6.4862 3.6952 -2.9814 N.3 1 noname 0.0314 11 N2 6.0143 3.7346 -1.8139 N.2 1 noname -0.2569 12 C1 4.7415 1.7894 -5.4434 C.2 1 noname 0.0238 13 C2 5.6497 2.1040 -4.4184 C.2 1 noname 0.0399 14 C3 3.8437 2.8131 -5.9660 C.2 1 noname -0.0348 15 C4 5.6154 3.4359 -3.9474 C.2 1 noname 0.0591 16 C5 5.7914 3.9061 0.4792 C.2 1 noname 0.0183 17 C6 6.4572 4.1171 1.7527 C.2 1 noname 0.0170 18 C7 6.5966 3.8615 -0.6751 C.2 1 noname 0.0704 19 C8 3.8389 4.1477 -5.4778 C.2 1 noname -0.0089 20 C9 4.7472 4.4544 -4.4390 C.2 1 noname -0.0195 21 C10 4.7341 0.4573 -5.9313 C.2 1 noname -0.0271 22 C11 5.7063 4.2766 2.9531 C.2 1 noname 0.0408 23 C12 4.2856 4.2139 2.8611 C.2 1 noname 0.0422 24 C13 2.9267 2.4769 -7.0021 C.2 1 noname -0.0487 25 C14 4.3548 3.8465 0.4362 C.2 1 noname 0.0036 26 C15 7.8381 4.1876 1.8060 C.2 1 noname -0.0082 27 C16 3.6131 4.0090 1.6294 C.2 1 noname 0.0305 28 C17 8.0638 4.0123 -0.6397 C.2 1 noname 0.1018 29 C18 3.8070 0.1507 -6.9634 C.2 1 noname -0.0540 30 C19 2.9221 1.1390 -7.4888 C.2 1 noname -0.0568 31 C20 8.6064 4.1383 0.7119 C.2 1 noname 0.0409 32 H1 3.2083 4.8527 -5.8599 H 1 noname 0.0629 33 H2 4.7812 5.3947 -4.0451 H 1 noname 0.0640 34 H3 5.3671 -0.2498 -5.5573 H 1 noname 0.0629 35 H4 6.1702 4.4304 3.8484 H 1 noname 0.0646 36 H5 7.2094 3.0498 -3.0162 H 1 noname 0.1559 37 H6 3.8741 3.6880 -0.4494 H 1 noname 0.0630 38 H7 2.2903 3.1758 -7.3853 H 1 noname 0.0629 39 H8 8.2753 4.2783 2.6896 H 1 noname 0.0630 40 H9 2.5938 3.9787 1.6041 H 1 noname 0.0640 41 H10 3.7732 -0.7977 -7.3373 H 1 noname 0.0622 42 H11 2.2710 0.8810 -8.2304 H 1 noname 0.0622 43 H12 9.5889 4.1896 0.8228 H 1 noname 0.0664 44 H13 8.9555 0.8037 -3.6456 H 1 noname 0.2388 45 H14 3.8496 4.6343 6.4508 H 1 noname 0.2388 @BOND 1 1 3 1 2 1 4 2 3 1 5 2 4 1 13 1 5 2 7 1 6 2 8 2 7 2 9 2 8 2 23 1 9 3 44 1 10 6 28 2 11 7 45 1 12 10 11 1 13 10 15 1 14 10 36 1 15 11 18 2 16 12 13 1 17 12 14 1 18 12 21 2 19 13 15 2 20 14 19 1 21 14 24 2 22 15 20 1 23 16 17 2 24 16 18 1 25 16 25 1 26 17 22 1 27 17 26 1 28 18 28 1 29 19 20 2 30 19 32 1 31 20 33 1 32 21 29 1 33 21 34 1 34 22 23 2 35 22 35 1 36 23 27 1 37 24 30 1 38 24 38 1 39 25 27 2 40 25 37 1 41 26 31 2 42 26 39 1 43 27 40 1 44 28 31 1 45 29 30 2 46 29 41 1 47 30 42 1 48 31 43 1 @SUBSTRUCTURE 1 noname 1