@MOLECULE simaomicin a 64 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.5256 -3.8014 -0.5504 O.3 1 UNL1 -0.4185 2 O 4.0067 -1.0771 0.2486 O.2 1 UNL1 -0.2501 3 O -4.4673 -2.4771 -0.7488 O.3 1 UNL1 -0.3661 4 O 2.3397 -3.1601 0.4841 O.3 1 UNL1 -0.2937 5 O 5.7390 2.6762 -1.6630 O.3 1 UNL1 -0.5585 6 O 0.2692 1.7032 -0.9656 O.3 1 UNL1 -0.4003 7 O 6.5206 -0.6797 1.6949 O.3 1 UNL1 -0.5261 8 O -1.4726 1.8390 0.7869 O.3 1 UNL1 -0.4343 9 O 2.7710 2.6100 -0.9803 O.2 1 UNL1 -0.5405 10 O -3.7441 3.1699 0.9747 O.2 1 UNL1 -0.5834 11 N -5.7177 2.1713 0.5312 N.ar 1 UNL1 -0.3889 12 C -1.6222 -2.7220 -0.7744 C.3 1 UNL1 0.1305 13 C -2.3145 -1.4231 -0.4919 C.ar 1 UNL1 -0.0809 14 C -0.4761 -2.9122 0.2331 C.3 1 UNL1 -0.3072 15 C 0.4366 -1.7312 0.1348 C.ar 1 UNL1 0.1018 16 C -0.0953 -0.4654 -0.1493 C.ar 1 UNL1 -0.1540 17 C -1.5406 -0.3045 -0.1464 C.ar 1 UNL1 -0.0903 18 C -3.6960 -1.3808 -0.4909 C.ar 1 UNL1 0.1190 19 C 4.5132 1.2179 -0.2244 C.ar 1 UNL1 -0.3289 20 C 2.1868 0.4335 -0.3035 C.ar 1 UNL1 -0.4339 21 C 1.8187 -1.9078 0.2777 C.ar 1 UNL1 -0.0224 22 C 5.5221 2.3282 -0.3065 C.3 1 UNL1 0.2005 23 C 2.6730 -0.8210 0.0803 C.ar 1 UNL1 0.2627 24 C 0.7904 0.5896 -0.4606 C.ar 1 UNL1 0.4225 25 C 4.8743 -0.0382 0.0891 C.ar 1 UNL1 0.2229 26 C 6.2830 -0.5359 0.3082 C.3 1 UNL1 0.1270 27 C 6.8961 1.9188 0.2441 C.3 1 UNL1 -0.2948 28 C 7.2911 0.5062 -0.1904 C.3 1 UNL1 -0.2755 29 C -2.2141 0.8488 0.2780 C.ar 1 UNL1 0.3531 30 C -4.3895 -0.1968 -0.1613 C.ar 1 UNL1 0.1003 31 C 3.1208 1.5247 -0.5370 C.ar 1 UNL1 0.5400 32 C -3.6315 0.9214 0.2294 C.ar 1 UNL1 -0.3186 33 C -3.7461 -3.6161 -1.2097 C.3 1 UNL1 0.1771 34 C -5.8131 -0.1071 -0.1946 C.ar 1 UNL1 -0.3304 35 C -4.3139 2.1487 0.6011 C.ar 1 UNL1 0.6095 36 C -6.4496 1.0538 0.1430 C.ar 1 UNL1 0.2594 37 C -7.9373 1.1630 0.1084 C.3 1 UNL1 -0.4672 38 C -6.4064 3.4133 0.8986 C.3 1 UNL1 -0.2424 39 C 2.5098 -3.4464 1.8725 C.3 1 UNL1 -0.2080 40 H -1.2573 -2.7851 -1.8263 H 1 UNL1 0.1441 41 H 0.0571 -3.8664 0.0363 H 1 UNL1 0.1820 42 H -0.8869 -3.0113 1.2626 H 1 UNL1 0.1836 43 H 5.1381 3.2392 0.2176 H 1 UNL1 0.1346 44 H 6.4360 -1.5281 -0.1819 H 1 UNL1 0.1421 45 H 6.8869 1.9839 1.3503 H 1 UNL1 0.1587 46 H 7.6538 2.6474 -0.1103 H 1 UNL1 0.1624 47 H 7.3599 0.4612 -1.2971 H 1 UNL1 0.1655 48 H 8.2968 0.2546 0.2029 H 1 UNL1 0.1604 49 H -4.3695 -4.4709 -0.8920 H 1 UNL1 0.1492 50 H -3.6091 -3.5164 -2.2995 H 1 UNL1 0.1165 51 H -6.3740 -0.9900 -0.4952 H 1 UNL1 0.1898 52 H 4.8793 2.9239 -2.0724 H 1 UNL1 0.3324 53 H 0.9947 2.4075 -1.1162 H 1 UNL1 0.3732 54 H 5.8792 -1.3109 2.0846 H 1 UNL1 0.3166 55 H -2.0443 2.6531 0.9949 H 1 UNL1 0.3723 56 H -8.3558 1.3990 1.0991 H 1 UNL1 0.1704 57 H -8.4072 0.2202 -0.2142 H 1 UNL1 0.1738 58 H -8.2777 1.9396 -0.5937 H 1 UNL1 0.1700 59 H -5.6715 4.2018 1.1721 H 1 UNL1 0.1922 60 H -7.0616 3.2581 1.7722 H 1 UNL1 0.1473 61 H -7.0023 3.7987 0.0543 H 1 UNL1 0.1473 62 H 3.2248 -2.7537 2.3240 H 1 UNL1 0.1273 63 H 2.9120 -4.4660 1.8591 H 1 UNL1 0.1447 64 H 1.5507 -3.4143 2.3975 H 1 UNL1 0.1322 @BOND 1 50 33 1 2 52 5 1 3 40 12 1 4 5 22 1 5 47 28 1 6 33 49 1 7 33 3 1 8 33 1 1 9 53 6 1 10 9 31 2 11 6 24 1 12 12 1 1 13 12 13 1 14 12 14 1 15 3 18 1 16 58 37 1 17 31 20 ar 18 31 19 ar 19 51 34 1 20 13 18 ar 21 13 17 ar 22 18 30 ar 23 24 20 ar 24 24 16 ar 25 22 19 1 26 22 43 1 27 22 27 1 28 20 23 ar 29 19 25 ar 30 57 37 1 31 34 30 ar 32 34 36 ar 33 28 48 1 34 28 27 1 35 28 26 1 36 44 26 1 37 30 32 ar 38 16 17 1 39 16 15 ar 40 17 29 ar 41 46 27 1 42 41 14 1 43 61 38 1 44 23 2 ar 45 23 21 ar 46 25 2 ar 47 25 26 1 48 37 36 1 49 37 56 1 50 15 14 1 51 15 21 ar 52 36 11 ar 53 32 29 ar 54 32 35 ar 55 14 42 1 56 27 45 1 57 21 4 1 58 29 8 1 59 26 7 1 60 4 39 1 61 11 35 ar 62 11 38 1 63 35 10 2 64 8 55 1 65 38 59 1 66 38 60 1 67 7 54 1 68 63 39 1 69 39 62 1 70 39 64 1