@MOLECULE kadsuracoccinic acid a 78 80 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.8107 0.1779 0.7032 C.3 1 UNL1 0.0796 2 C 3.7798 0.5912 -0.4436 C.3 1 UNL1 -0.1453 3 C 1.2230 2.0402 -0.1577 C.3 1 UNL1 -0.1296 4 C -1.2064 1.8848 0.5348 C.3 1 UNL1 0.0589 5 C -0.2255 2.2223 -0.6477 C.3 1 UNL1 0.0631 6 C 2.3067 -2.1045 -0.3740 C.3 1 UNL1 -0.3478 7 C 2.8719 -1.3682 0.8451 C.3 1 UNL1 -0.2915 8 C -4.1318 0.9465 1.2002 C.3 1 UNL1 -0.2698 9 C -4.2790 -0.3425 0.3662 C.3 1 UNL1 -0.2973 10 C 5.7751 -0.8999 -0.9318 C.3 1 UNL1 -0.4666 11 C 3.2208 0.7833 2.0592 C.3 1 UNL1 -0.4618 12 C -4.9352 2.8298 -0.2693 C.3 1 UNL1 -0.4432 13 C -2.4896 -3.6761 1.2673 C.3 1 UNL1 -0.4316 14 C -0.8701 2.6252 1.8472 C.3 1 UNL1 -0.4570 15 C -0.5069 1.3219 -1.8663 C.3 1 UNL1 -0.4564 16 O 0.9553 -3.5063 1.1017 O.2 1 UNL1 -0.5301 17 O -3.5120 -2.0409 -1.8410 O.2 1 UNL1 -0.5238 18 C 3.6450 2.0848 -0.7836 C.3 1 UNL1 -0.2763 19 C 2.2246 2.3399 -1.2818 C.3 1 UNL1 -0.2784 20 C -1.0933 0.3802 0.7904 C.3 1 UNL1 -0.2887 21 C -0.6377 3.6644 -1.0143 C.3 1 UNL1 -0.2971 22 C -2.1737 3.6595 -0.8308 C.3 1 UNL1 -0.2705 23 O 1.1475 -4.0196 -1.0555 O.3 1 UNL1 -0.5736 24 O -2.0291 -3.6072 -1.3387 O.3 1 UNL1 -0.5683 25 C 5.2256 0.2615 -0.1639 C.2 1 UNL1 0.0695 26 C 1.4280 -3.2419 0.0267 C.2 1 UNL1 0.6630 27 C -3.7669 2.0983 0.3118 C.2 1 UNL1 -0.0364 28 C -3.0848 -2.5595 0.4828 C.2 1 UNL1 -0.1342 29 C -2.9436 -2.6608 -0.9752 C.2 1 UNL1 0.6492 30 C -2.5096 2.4708 0.0440 C.2 1 UNL1 -0.0544 31 H 0.4146 -4.6616 -0.8896 H 1 UNL1 0.3604 32 H -1.9186 -3.6708 -2.3197 H 1 UNL1 0.3521 33 C -3.7006 -1.5194 1.0682 C.2 1 UNL1 -0.0555 34 C 0.3397 -0.0419 0.8831 C.2 1 UNL1 -0.1991 35 C 1.3931 0.6650 0.4458 C.2 1 UNL1 -0.0396 36 C 6.0044 0.9683 0.6596 C.2 1 UNL1 -0.3930 37 H 1.4162 2.7809 0.6633 H 1 UNL1 0.1476 38 H 3.4548 0.0212 -1.3547 H 1 UNL1 0.1460 39 H 1.7027 -1.4097 -1.0096 H 1 UNL1 0.1983 40 H 3.1171 -2.4598 -1.0446 H 1 UNL1 0.1750 41 H 5.2226 -1.8261 -0.7241 H 1 UNL1 0.1570 42 H 5.7193 -0.7185 -2.0146 H 1 UNL1 0.1563 43 H 6.8289 -1.0985 -0.6958 H 1 UNL1 0.1528 44 H 3.9186 -1.6750 1.0305 H 1 UNL1 0.1497 45 H 2.3309 -1.6705 1.7688 H 1 UNL1 0.1704 46 H 3.8738 2.7147 0.0943 H 1 UNL1 0.1419 47 H 4.3864 2.3680 -1.5541 H 1 UNL1 0.1377 48 H 2.0166 1.7152 -2.1703 H 1 UNL1 0.1456 49 H 2.1099 3.3875 -1.6152 H 1 UNL1 0.1362 50 H -1.6206 0.0991 1.7250 H 1 UNL1 0.1474 51 H -1.6016 -0.1897 -0.0159 H 1 UNL1 0.1611 52 H 0.4561 -1.0147 1.3668 H 1 UNL1 0.1607 53 H -0.1580 4.4001 -0.3510 H 1 UNL1 0.1354 54 H -0.3490 3.9359 -2.0381 H 1 UNL1 0.1376 55 H -2.5266 4.5982 -0.3713 H 1 UNL1 0.1418 56 H -2.6801 3.5806 -1.8101 H 1 UNL1 0.1453 57 H 7.0406 0.7408 0.8419 H 1 UNL1 0.1449 58 H 5.6710 1.8298 1.2130 H 1 UNL1 0.1493 59 H 4.1970 0.4104 2.3898 H 1 UNL1 0.1537 60 H 3.2829 1.8757 2.0059 H 1 UNL1 0.1473 61 H 2.4902 0.5355 2.8381 H 1 UNL1 0.1505 62 H -4.7744 3.0921 -1.3251 H 1 UNL1 0.1516 63 H -5.8587 2.2372 -0.2322 H 1 UNL1 0.1504 64 H -5.1214 3.7657 0.2767 H 1 UNL1 0.1502 65 H -5.0739 1.1566 1.7441 H 1 UNL1 0.1418 66 H -3.3724 0.8212 1.9985 H 1 UNL1 0.1483 67 H -5.3490 -0.5299 0.1311 H 1 UNL1 0.1652 68 H -3.8190 -0.1890 -0.6396 H 1 UNL1 0.1882 69 H -3.7988 -1.4942 2.1598 H 1 UNL1 0.1532 70 H -2.8313 -4.6581 0.9080 H 1 UNL1 0.1585 71 H -1.3853 -3.6788 1.1794 H 1 UNL1 0.1873 72 H -2.7203 -3.6199 2.3385 H 1 UNL1 0.1502 73 H -1.6826 2.5043 2.5723 H 1 UNL1 0.1444 74 H 0.0428 2.2313 2.3075 H 1 UNL1 0.1524 75 H -0.7347 3.6996 1.6846 H 1 UNL1 0.1450 76 H -0.1023 0.3141 -1.7289 H 1 UNL1 0.1501 77 H -1.5845 1.2208 -2.0445 H 1 UNL1 0.1545 78 H -0.0673 1.7351 -2.7792 H 1 UNL1 0.1405 @BOND 1 78 15 1 2 32 24 1 3 48 19 1 4 77 15 1 5 54 21 1 6 42 10 1 7 15 76 1 8 15 5 1 9 17 29 2 10 56 22 1 11 49 19 1 12 47 18 1 13 38 2 1 14 24 29 1 15 62 12 1 16 19 18 1 17 19 3 1 18 23 31 1 19 23 26 1 20 40 6 1 21 21 22 1 22 21 5 1 23 21 53 1 24 39 6 1 25 29 28 1 26 10 41 1 27 10 43 1 28 10 25 1 29 22 55 1 30 22 30 1 31 18 2 1 32 18 46 1 33 5 3 1 34 5 4 1 35 68 9 1 36 2 25 1 37 2 1 1 38 6 26 1 39 6 7 1 40 12 63 1 41 12 64 1 42 12 27 1 43 25 36 2 44 3 35 1 45 3 37 1 46 51 20 1 47 26 16 2 48 30 27 2 49 30 4 1 50 67 9 1 51 27 8 1 52 9 33 1 53 9 8 1 54 35 1 1 55 35 34 2 56 28 33 2 57 28 13 1 58 4 20 1 59 4 14 1 60 36 57 1 61 36 58 1 62 1 7 1 63 1 11 1 64 20 34 1 65 20 50 1 66 7 44 1 67 7 45 1 68 34 52 1 69 70 13 1 70 33 69 1 71 71 13 1 72 8 65 1 73 8 66 1 74 13 72 1 75 75 14 1 76 14 74 1 77 14 73 1 78 60 11 1 79 11 59 1 80 11 61 1