@MOLECULE acevaltrate 66 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.5300 1.6408 1.1095 C.3 1 UNL1 0.1121 2 C 1.3447 0.6466 0.2968 C.3 1 UNL1 -0.2306 3 C -0.8862 1.0608 1.2561 C.3 1 UNL1 0.1124 4 C 2.7242 0.3335 0.8671 C.3 1 UNL1 0.3487 5 C 0.3463 -2.8586 -0.8908 C.3 1 UNL1 0.0149 6 C -3.6906 2.6424 -0.4912 C.3 1 UNL1 -0.3994 7 C 5.6927 1.6199 -0.8647 C.3 1 UNL1 -0.3665 8 C -5.9968 1.7392 0.0943 C.3 1 UNL1 -0.5187 9 C -5.3143 2.0265 -2.3307 C.3 1 UNL1 -0.5125 10 C -0.9062 -5.1662 1.6773 C.3 1 UNL1 -0.5174 11 C 5.5247 -0.5731 -2.1074 C.3 1 UNL1 -0.4602 12 C 7.4358 0.9984 -2.5588 C.3 1 UNL1 -0.4562 13 C -3.9798 -1.8702 -0.9183 C.3 1 UNL1 -0.5128 14 O -3.3992 1.8755 1.8034 O.2 1 UNL1 -0.5046 15 O 5.3200 0.8582 1.4166 O.2 1 UNL1 -0.4745 16 O -1.9363 -3.3512 0.4577 O.2 1 UNL1 -0.5411 17 O -6.0263 -0.7331 -1.5306 O.2 1 UNL1 -0.5345 18 C 0.8312 3.0878 1.2046 C.3 1 UNL1 -0.1313 19 C -2.9780 2.0607 0.6931 C.2 1 UNL1 0.6409 20 C 4.9226 1.1131 0.3149 C.2 1 UNL1 0.6299 21 C -0.9893 -4.0627 0.6813 C.2 1 UNL1 0.6526 22 C -4.8820 -0.7129 -1.1570 C.2 1 UNL1 0.6600 23 O -1.6916 1.7947 0.3383 O.3 1 UNL1 -0.4296 24 O 3.6061 0.9849 -0.0351 O.3 1 UNL1 -0.4979 25 O 0.1800 -3.9652 0.0050 O.3 1 UNL1 -0.4339 26 O -4.2072 0.4320 -0.8868 O.3 1 UNL1 -0.4841 27 C 1.1082 -1.7981 -0.1817 C.2 1 UNL1 -0.2494 28 C 6.4821 0.4515 -1.4927 C.3 1 UNL1 -0.0401 29 O 1.1139 2.1858 2.2849 O.3 1 UNL1 -0.3322 30 O 3.1160 -1.0361 0.8406 O.2 1 UNL1 -0.3683 31 C -0.7634 -0.3542 0.7473 C.2 1 UNL1 -0.2136 32 C 2.4122 -1.9425 0.1344 C.2 1 UNL1 0.1727 33 C -4.8568 1.7084 -0.9123 C.3 1 UNL1 0.3752 34 C 0.4633 -0.5876 0.2590 C.2 1 UNL1 0.0348 35 H 1.4613 1.0368 -0.7536 H 1 UNL1 0.1987 36 H -1.2782 1.1344 2.2949 H 1 UNL1 0.1794 37 H 1.7053 3.5121 0.7167 H 1 UNL1 0.1553 38 H 0.0410 3.8096 1.4003 H 1 UNL1 0.1602 39 H 2.9217 0.6336 1.9218 H 1 UNL1 0.1839 40 H -1.5962 -1.0344 0.8159 H 1 UNL1 0.1894 41 H 3.0516 -2.8045 -0.0398 H 1 UNL1 0.1681 42 H 0.9116 -3.3164 -1.7266 H 1 UNL1 0.1404 43 H -0.6337 -2.5034 -1.2669 H 1 UNL1 0.1576 44 H -4.0847 3.6465 -0.2401 H 1 UNL1 0.1813 45 H -2.9894 2.7763 -1.3433 H 1 UNL1 0.1870 46 H 5.0226 2.0800 -1.6198 H 1 UNL1 0.1777 47 H 6.3870 2.4199 -0.5325 H 1 UNL1 0.1759 48 H 7.0828 -0.0470 -0.6898 H 1 UNL1 0.1467 49 H -5.6529 1.4493 1.0998 H 1 UNL1 0.1837 50 H -6.4448 2.7340 0.1738 H 1 UNL1 0.1560 51 H -6.7989 1.0398 -0.1854 H 1 UNL1 0.1818 52 H -6.1557 1.3782 -2.6252 H 1 UNL1 0.1857 53 H -5.6517 3.0626 -2.4268 H 1 UNL1 0.1550 54 H -4.5147 1.8561 -3.0605 H 1 UNL1 0.1590 55 H -1.7601 -5.8537 1.5723 H 1 UNL1 0.1846 56 H 0.0199 -5.7546 1.5861 H 1 UNL1 0.1843 57 H -0.9392 -4.7582 2.7020 H 1 UNL1 0.1915 58 H 6.0701 -1.4302 -2.5163 H 1 UNL1 0.1453 59 H 4.8157 -0.9578 -1.3617 H 1 UNL1 0.1567 60 H 4.9333 -0.1389 -2.9210 H 1 UNL1 0.1479 61 H 8.1632 1.6967 -2.1306 H 1 UNL1 0.1462 62 H 8.0021 0.1879 -3.0325 H 1 UNL1 0.1492 63 H 6.8965 1.5248 -3.3537 H 1 UNL1 0.1463 64 H -2.9200 -1.6347 -1.1102 H 1 UNL1 0.1926 65 H -4.0240 -2.1960 0.1382 H 1 UNL1 0.2053 66 H -4.2602 -2.7340 -1.5370 H 1 UNL1 0.1825 @BOND 1 63 12 1 2 54 9 1 3 62 12 1 4 60 11 1 5 52 9 1 6 12 61 1 7 12 28 1 8 58 11 1 9 53 9 1 10 9 33 1 11 11 28 1 12 11 59 1 13 42 5 1 14 46 7 1 15 66 13 1 16 17 22 2 17 28 7 1 18 28 48 1 19 45 6 1 20 43 5 1 21 22 13 1 22 22 26 1 23 64 13 1 24 13 65 1 25 33 26 1 26 33 6 1 27 33 8 1 28 5 27 1 29 5 25 1 30 7 47 1 31 7 20 1 32 35 2 1 33 6 44 1 34 6 19 1 35 51 8 1 36 27 32 2 37 27 34 1 38 41 32 1 39 24 20 1 40 24 4 1 41 25 21 1 42 8 50 1 43 8 49 1 44 32 30 1 45 34 2 1 46 34 31 2 47 2 4 1 48 2 1 1 49 20 15 2 50 23 19 1 51 23 3 1 52 16 21 2 53 21 10 1 54 19 14 2 55 37 18 1 56 31 40 1 57 31 3 1 58 30 4 1 59 4 39 1 60 1 18 1 61 1 3 1 62 1 29 1 63 18 38 1 64 18 29 1 65 3 36 1 66 55 10 1 67 56 10 1 68 10 57 1