@MOLECULE smp 78 acid s 76 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.7384 3.0269 0.7267 C.3 1 UNL1 -0.1852 2 C 0.9437 3.1229 -0.5724 C.3 1 UNL1 -0.1812 3 C 1.6748 4.3455 -0.0214 C.3 1 UNL1 -0.1344 4 C 4.4385 0.3083 0.2794 C.3 1 UNL1 0.0926 5 C -2.7391 2.4977 -1.5309 C.3 1 UNL1 -0.0836 6 C 5.0270 0.1490 1.7019 C.3 1 UNL1 0.0848 7 C 5.2160 -1.8526 -0.3664 C.3 1 UNL1 0.1415 8 C 6.1921 -0.8637 1.6985 C.3 1 UNL1 0.1027 9 C -4.5987 -0.5878 -0.0860 C.3 1 UNL1 0.1006 10 C -6.5950 -1.8518 0.2653 C.3 1 UNL1 0.1054 11 C 4.5979 -3.0932 -1.0267 C.3 1 UNL1 -0.3800 12 C -7.9830 -1.5157 0.8429 C.3 1 UNL1 -0.2712 13 C 0.9192 5.5082 0.5595 C.3 1 UNL1 -0.4326 14 C -3.2741 2.8917 -2.9185 C.3 1 UNL1 -0.4394 15 C -4.9697 1.8813 0.4140 C.3 1 UNL1 -0.4420 16 C -6.4325 -4.0409 1.5511 C.3 1 UNL1 -0.4481 17 C -8.8077 -0.7225 -0.1680 C.3 1 UNL1 -0.4327 18 H 5.9694 1.3864 2.9127 H 1 UNL1 0.3341 19 H 7.1576 -1.7295 3.2084 H 1 UNL1 0.3212 20 O 5.3989 -2.3731 -3.2143 O.2 1 UNL1 -0.5092 21 C 5.7793 -2.1731 1.0243 C.3 1 UNL1 -0.3969 22 C -3.9305 -1.1205 1.1951 C.3 1 UNL1 -0.3203 23 O 5.5434 1.4236 2.0280 O.3 1 UNL1 -0.5602 24 O 6.4484 -1.0741 3.0766 O.3 1 UNL1 -0.5742 25 O 3.5877 -3.6618 -3.0586 O.3 1 UNL1 -0.5647 26 C -4.2072 0.8473 -0.3389 C.2 1 UNL1 -0.0030 27 C 4.6164 -2.9596 -2.5146 C.2 1 UNL1 0.6576 28 C -5.7962 -2.7466 1.1752 C.2 1 UNL1 -0.0552 29 H 3.5449 -3.6063 -4.0444 H 1 UNL1 0.3562 30 C 3.0136 2.2859 0.7499 C.2 1 UNL1 -0.1315 31 C -0.5252 3.0609 -0.5409 C.2 1 UNL1 -0.1585 32 C 3.1356 1.0431 0.2794 C.2 1 UNL1 -0.1978 33 C -1.2372 2.5214 -1.5359 C.2 1 UNL1 -0.1650 34 C -3.2161 1.1148 -1.1983 C.2 1 UNL1 -0.2105 35 O 4.1075 -0.9779 -0.2320 O.3 1 UNL1 -0.4161 36 O -6.0066 -0.5674 0.0941 O.3 1 UNL1 -0.4109 37 C -4.5714 -2.4060 1.5923 C.2 1 UNL1 -0.1798 38 H 2.5737 4.6632 -0.5655 H 1 UNL1 0.1546 39 H 1.1802 2.9317 1.6676 H 1 UNL1 0.1695 40 H 1.3874 2.6444 -1.4576 H 1 UNL1 0.1626 41 H 3.8540 2.8262 1.1963 H 1 UNL1 0.1717 42 H -1.0024 3.4909 0.3385 H 1 UNL1 0.1458 43 H 1.5918 6.1840 1.1039 H 1 UNL1 0.1477 44 H 0.4307 6.0929 -0.2322 H 1 UNL1 0.1522 45 H 0.1370 5.1976 1.2625 H 1 UNL1 0.1470 46 H 2.2993 0.4897 -0.1517 H 1 UNL1 0.1733 47 H -0.7700 2.0726 -2.4092 H 1 UNL1 0.1473 48 H 5.1795 0.7957 -0.3982 H 1 UNL1 0.1475 49 H -3.1262 3.2369 -0.7835 H 1 UNL1 0.1442 50 H 4.2506 -0.1321 2.4451 H 1 UNL1 0.1498 51 H -2.6920 0.3214 -1.7283 H 1 UNL1 0.1500 52 H -2.9500 2.1861 -3.6906 H 1 UNL1 0.1454 53 H -4.3697 2.9037 -2.9236 H 1 UNL1 0.1472 54 H -2.9235 3.8879 -3.2068 H 1 UNL1 0.1432 55 H 5.9859 -1.3764 -1.0187 H 1 UNL1 0.1467 56 H 7.1049 -0.4219 1.2411 H 1 UNL1 0.1325 57 H 5.0101 -2.6785 1.6436 H 1 UNL1 0.1747 58 H 6.6300 -2.8710 0.9561 H 1 UNL1 0.1508 59 H 5.1324 -4.0195 -0.7312 H 1 UNL1 0.1836 60 H 3.5491 -3.2260 -0.6606 H 1 UNL1 0.2086 61 H -4.3668 -1.2441 -0.9555 H 1 UNL1 0.1245 62 H -5.5432 2.5244 -0.2698 H 1 UNL1 0.1574 63 H -5.7007 1.4399 1.1102 H 1 UNL1 0.1691 64 H -4.3074 2.5259 1.0075 H 1 UNL1 0.1515 65 H -2.8414 -1.2371 1.0375 H 1 UNL1 0.1556 66 H -4.0420 -0.3777 2.0142 H 1 UNL1 0.1660 67 H -6.6768 -2.3098 -0.7491 H 1 UNL1 0.1265 68 H -3.9818 -3.0422 2.2459 H 1 UNL1 0.1462 69 H -8.5107 -2.4433 1.1267 H 1 UNL1 0.1388 70 H -7.8535 -0.9284 1.7735 H 1 UNL1 0.1519 71 H -6.9777 -4.4923 0.7109 H 1 UNL1 0.1531 72 H -5.6976 -4.7833 1.8921 H 1 UNL1 0.1539 73 H -7.1501 -3.9029 2.3741 H 1 UNL1 0.1580 74 H -8.2811 0.1950 -0.4674 H 1 UNL1 0.1603 75 H -8.9963 -1.2999 -1.0792 H 1 UNL1 0.1398 76 H -9.7758 -0.4282 0.2503 H 1 UNL1 0.1389 @BOND 1 29 25 1 2 52 14 1 3 20 27 2 4 54 14 1 5 25 27 1 6 53 14 1 7 14 5 1 8 27 11 1 9 47 33 1 10 51 34 1 11 33 5 1 12 33 31 2 13 5 34 1 14 5 49 1 15 40 2 1 16 34 26 2 17 75 17 1 18 11 59 1 19 11 60 1 20 11 7 1 21 55 7 1 22 61 9 1 23 67 10 1 24 2 31 1 25 2 3 1 26 2 1 1 27 38 3 1 28 31 42 1 29 74 17 1 30 48 4 1 31 7 35 1 32 7 21 1 33 26 9 1 34 26 15 1 35 62 15 1 36 44 13 1 37 35 4 1 38 17 76 1 39 17 12 1 40 46 32 1 41 9 36 1 42 9 22 1 43 3 13 1 44 3 1 1 45 36 10 1 46 10 12 1 47 10 28 1 48 4 32 1 49 4 6 1 50 32 30 2 51 15 64 1 52 15 63 1 53 13 43 1 54 13 45 1 55 71 16 1 56 1 30 1 57 1 39 1 58 30 41 1 59 12 69 1 60 12 70 1 61 58 21 1 62 21 57 1 63 21 8 1 64 65 22 1 65 28 16 1 66 28 37 2 67 22 37 1 68 22 66 1 69 56 8 1 70 16 72 1 71 16 73 1 72 37 68 1 73 8 6 1 74 8 24 1 75 6 23 1 76 6 50 1 77 23 18 1 78 24 19 1