@MOLECULE chaetomin 77 85 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.6707 -0.7835 -1.0203 C.3 1 UNL1 0.1156 2 C -3.6562 0.6237 -0.7598 C.3 1 UNL1 0.1242 3 C 3.1034 -3.0286 0.4366 C.3 1 UNL1 0.0441 4 C -4.5820 -1.7254 0.2661 C.3 1 UNL1 0.0370 5 C 1.7678 1.4550 -0.5621 C.3 1 UNL1 0.2320 6 C 1.7577 0.5739 0.8010 C.3 1 UNL1 0.2396 7 C -0.6067 1.4883 -1.3673 C.ar 1 UNL1 0.0156 8 C 3.4472 3.3657 -1.1442 C.ar 1 UNL1 -0.0513 9 C 0.6647 4.1232 0.8205 C.ar 1 UNL1 -0.1899 10 C -2.1381 4.3172 0.3650 C.ar 1 UNL1 -0.1253 11 C 4.5923 2.8619 1.4032 C.ar 1 UNL1 -0.2648 12 C 4.5597 4.0877 -0.7004 C.ar 1 UNL1 -0.2301 13 C -0.0938 5.1243 1.4015 C.ar 1 UNL1 -0.1267 14 C -1.4798 5.2260 1.1747 C.ar 1 UNL1 -0.1761 15 C 5.1217 3.8317 0.5504 C.ar 1 UNL1 -0.0561 16 C -3.1296 1.8414 -1.5262 C.3 1 UNL1 -0.2562 17 C 3.0940 -4.2877 1.3300 C.3 1 UNL1 -0.0056 18 C -5.2690 -3.0655 0.6092 C.3 1 UNL1 -0.0012 19 C -5.9683 1.6429 -0.9145 C.3 1 UNL1 -0.2192 20 C -2.8638 -3.1098 -0.9499 C.3 1 UNL1 -0.2223 21 C 2.4058 -4.5598 -1.4304 C.3 1 UNL1 -0.2257 22 H 3.1230 0.6847 2.4362 H 1 UNL1 0.3253 23 H 3.2351 -3.3156 3.0399 H 1 UNL1 0.3466 24 H -6.9372 -2.2536 1.2742 H 1 UNL1 0.3480 25 C -1.7637 2.1845 -1.0774 C.ar 1 UNL1 -0.1496 26 O 2.2122 -1.8146 2.3608 O.2 1 UNL1 -0.4884 27 O -2.2217 -0.7230 -2.1915 O.2 1 UNL1 -0.4735 28 O 1.8085 -2.2094 -2.7795 O.2 1 UNL1 -0.4402 29 O -6.8182 -0.8245 -0.0222 O.2 1 UNL1 -0.5076 30 C 2.1305 0.4637 -1.7032 C.3 1 UNL1 -0.3169 31 O 3.7129 -4.0406 2.5590 O.3 1 UNL1 -0.5165 32 O -6.2523 -2.9004 1.5891 O.3 1 UNL1 -0.5205 33 C 2.9147 2.3984 -0.3155 C.ar 1 UNL1 -0.2021 34 C 3.4771 2.1552 0.9629 C.ar 1 UNL1 0.2343 35 N 2.7138 1.2338 1.6953 N.pl3 1 UNL1 -0.5356 36 C 0.0100 3.2021 -0.0037 C.ar 1 UNL1 0.1202 37 C -1.4014 3.2894 -0.2272 C.ar 1 UNL1 -0.0517 38 C 2.4587 -1.8355 1.1768 C.2 1 UNL1 0.5603 39 C -3.0608 -0.6857 -1.3255 C.2 1 UNL1 0.5372 40 C 2.2639 -2.1134 -1.6693 C.2 1 UNL1 0.5330 41 C -5.6230 -0.6692 -0.1555 C.2 1 UNL1 0.5416 42 N 0.4915 2.1072 -0.7519 N.ar 1 UNL1 -0.3228 43 N -5.0920 0.4902 -0.6986 N.am 1 UNL1 -0.4743 44 N 2.4554 -3.2215 -0.8375 N.am 1 UNL1 -0.4833 45 N -3.5860 -1.8488 -0.7692 N.am 1 UNL1 -0.4822 46 N 2.2193 -0.7512 0.3551 N.am 1 UNL1 -0.5494 47 S -2.9223 0.6830 0.9939 S.3 1 UNL1 -0.0441 48 S 4.5558 -0.8517 -1.0892 S.3 1 UNL1 -0.0571 49 S 4.8872 -2.4282 0.2075 S.3 1 UNL1 -0.0216 50 S -3.8444 -0.9647 1.8294 S.3 1 UNL1 -0.0277 51 H 0.7563 0.4876 1.2957 H 1 UNL1 0.1984 52 H 2.8426 0.9282 -2.4153 H 1 UNL1 0.1930 53 H 1.2573 0.2025 -2.3461 H 1 UNL1 0.2065 54 H -0.4940 0.6067 -1.9824 H 1 UNL1 0.1955 55 H -3.1378 1.6169 -2.6215 H 1 UNL1 0.1853 56 H -3.7972 2.7227 -1.4053 H 1 UNL1 0.1707 57 H 2.0491 -4.6239 1.4976 H 1 UNL1 0.1446 58 H 3.6898 -5.1193 0.9011 H 1 UNL1 0.1631 59 H -5.7247 -3.4997 -0.3053 H 1 UNL1 0.1425 60 H -4.5688 -3.7965 1.0623 H 1 UNL1 0.1610 61 H -5.8889 1.9970 -1.9574 H 1 UNL1 0.1516 62 H -7.0268 1.3553 -0.7424 H 1 UNL1 0.1817 63 H -5.7305 2.4658 -0.2164 H 1 UNL1 0.1543 64 H -2.0666 -2.9833 -1.7141 H 1 UNL1 0.1853 65 H -2.3775 -3.4380 -0.0142 H 1 UNL1 0.1519 66 H -3.5451 -3.8969 -1.3145 H 1 UNL1 0.1463 67 H 1.9745 -4.5059 -2.4525 H 1 UNL1 0.1831 68 H 3.4104 -5.0096 -1.5188 H 1 UNL1 0.1504 69 H 1.7533 -5.2202 -0.8340 H 1 UNL1 0.1495 70 H 3.0091 3.5670 -2.1212 H 1 UNL1 0.1584 71 H 1.7325 4.0577 1.0112 H 1 UNL1 0.1729 72 H -3.2080 4.3910 0.1941 H 1 UNL1 0.1466 73 H 5.0327 2.6693 2.3752 H 1 UNL1 0.1678 74 H 4.9912 4.8537 -1.3391 H 1 UNL1 0.1560 75 H 0.3876 5.8515 2.0540 H 1 UNL1 0.1494 76 H -2.0335 6.0311 1.6520 H 1 UNL1 0.1479 77 H 5.9946 4.4015 0.8719 H 1 UNL1 0.1478 @BOND 1 28 40 2 2 55 16 1 3 67 21 1 4 52 30 1 5 53 30 1 6 27 39 2 7 70 8 1 8 54 7 1 9 61 19 1 10 64 20 1 11 30 1 1 12 30 5 1 13 40 1 1 14 40 44 am 15 16 56 1 16 16 25 1 17 16 2 1 18 68 21 1 19 21 44 1 20 21 69 1 21 7 25 ar 22 7 42 ar 23 74 12 1 24 39 45 am 25 39 2 1 26 66 20 1 27 8 12 ar 28 8 33 ar 29 48 1 1 30 48 49 1 31 25 37 ar 32 1 46 1 33 20 45 1 34 20 65 1 35 19 62 1 36 19 43 1 37 19 63 1 38 44 3 1 39 45 4 1 40 2 43 1 41 2 47 1 42 42 5 1 43 42 36 ar 44 12 15 ar 45 43 41 am 46 5 33 1 47 5 6 1 48 33 34 ar 49 59 18 1 50 37 36 ar 51 37 10 ar 52 41 29 2 53 41 4 1 54 36 9 ar 55 72 10 1 56 49 3 1 57 4 18 1 58 4 50 1 59 46 6 1 60 46 38 am 61 10 14 ar 62 3 38 1 63 3 17 1 64 15 77 1 65 15 11 ar 66 18 60 1 67 18 32 1 68 6 51 1 69 6 35 1 70 9 71 1 71 9 13 ar 72 58 17 1 73 34 11 ar 74 34 35 1 75 47 50 1 76 14 13 ar 77 14 76 1 78 38 26 2 79 24 32 1 80 17 57 1 81 17 31 1 82 13 75 1 83 11 73 1 84 35 22 1 85 31 23 1