@MOLECULE sabarubicin 83 88 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.3341 -0.3755 -0.1538 O.3 1 UNL11111111 -0.5258 2 O 2.3286 -1.5214 -0.2722 O.3 1 UNL11111111 -0.4210 3 O 4.6043 0.0609 0.1419 O.3 1 UNL11111111 -0.4410 4 O 6.2544 1.0637 1.4298 O.3 1 UNL11111111 -0.4325 5 O -1.2393 -4.5545 1.5537 O.3 1 UNL11111111 -0.5751 6 O 3.2011 2.4515 0.5331 O.3 1 UNL11111111 -0.5485 7 O 8.5500 1.9444 -0.1288 O.3 1 UNL11111111 -0.5386 8 O -1.3476 1.4644 -0.8174 O.3 1 UNL11111111 -0.4333 9 O -5.2336 -1.8021 1.1597 O.3 1 UNL11111111 -0.4795 10 O -1.3471 -3.7732 -1.7945 O.2 1 UNL11111111 -0.4507 11 O -1.8067 -6.4257 -1.9095 O.3 1 UNL11111111 -0.5283 12 O -2.8334 3.4719 -0.2220 O.2 1 UNL11111111 -0.3898 13 O -6.8342 0.2672 1.0388 O.2 1 UNL11111111 -0.4994 14 N 7.6566 0.7772 -2.5736 N.3 1 UNL11111111 -0.6545 15 C -0.6773 -1.3582 -0.3256 C.3 1 UNL11111111 0.1629 16 C -1.4895 -3.5538 0.5848 C.3 1 UNL11111111 0.2115 17 C 3.5326 0.1519 1.0508 C.3 1 UNL11111111 0.0450 18 C -0.3787 -2.5106 0.6396 C.3 1 UNL11111111 -0.3734 19 C 2.5451 1.2051 0.4944 C.3 1 UNL11111111 0.1400 20 C 1.5358 -0.5713 -0.9022 C.3 1 UNL11111111 0.3431 21 C 2.1671 0.8212 -0.9391 C.3 1 UNL11111111 -0.3999 22 C 2.7757 -1.2022 1.0468 C.3 1 UNL11111111 0.0995 23 C -2.8848 -2.9619 0.8211 C.3 1 UNL11111111 -0.3241 24 C -2.0101 -0.7245 -0.0160 C.ar 1 UNL11111111 -0.1301 25 C -3.0246 -1.5180 0.4780 C.ar 1 UNL11111111 -0.0124 26 C 5.8929 -0.0757 0.7208 C.3 1 UNL11111111 0.3263 27 C 6.7988 -0.3415 -0.4849 C.3 1 UNL11111111 -0.3903 28 C 6.7728 0.8968 -1.3993 C.3 1 UNL11111111 0.0192 29 C 7.2204 2.1302 -0.5749 C.3 1 UNL11111111 0.0773 30 C 6.3393 2.2747 0.6833 C.3 1 UNL11111111 0.1145 31 C -2.2729 0.6504 -0.2820 C.ar 1 UNL11111111 0.3017 32 C -1.4666 -4.3369 -0.7360 C.2 1 UNL11111111 0.4076 33 C -4.3137 -0.9436 0.6824 C.ar 1 UNL11111111 0.2790 34 C 3.6598 -2.3852 1.4116 C.3 1 UNL11111111 -0.4654 35 C -3.5226 1.2154 -0.0452 C.ar 1 UNL11111111 -0.1926 36 C -4.5771 0.3922 0.4044 C.ar 1 UNL11111111 -0.2404 37 C 6.9302 3.2694 1.6750 C.3 1 UNL11111111 -0.4569 38 C -1.5935 -5.8354 -0.6493 C.3 1 UNL11111111 -0.0886 39 C -3.7332 2.6675 -0.2144 C.2 1 UNL11111111 0.4626 40 C -5.9359 0.9345 0.5503 C.2 1 UNL11111111 0.5036 41 C -5.1452 3.1284 -0.3351 C.ar 1 UNL11111111 -0.0923 42 C -6.2007 2.2986 0.0515 C.ar 1 UNL11111111 -0.1254 43 C -5.4049 4.4080 -0.8175 C.ar 1 UNL11111111 -0.1131 44 C -7.5162 2.7502 -0.0409 C.ar 1 UNL11111111 -0.0853 45 C -6.7234 4.8565 -0.9187 C.ar 1 UNL11111111 -0.1234 46 C -7.7756 4.0308 -0.5307 C.ar 1 UNL11111111 -0.1520 47 H -0.6707 -1.7035 -1.3938 H 1 UNL11111111 0.1672 48 H 3.8846 0.4362 2.0644 H 1 UNL11111111 0.1537 49 H -0.2661 -2.1147 1.6684 H 1 UNL11111111 0.1675 50 H 0.6032 -2.9690 0.3924 H 1 UNL11111111 0.1869 51 H 1.6457 1.2773 1.1516 H 1 UNL11111111 0.1312 52 H 1.3272 -1.0252 -1.8944 H 1 UNL11111111 0.1398 53 H 1.4960 1.5650 -1.4005 H 1 UNL11111111 0.1596 54 H 3.0832 0.7946 -1.5707 H 1 UNL11111111 0.1944 55 H 1.8788 -1.1401 1.7038 H 1 UNL11111111 0.1262 56 H -3.6580 -3.5497 0.2678 H 1 UNL11111111 0.1891 57 H -3.1755 -3.1137 1.8899 H 1 UNL11111111 0.1872 58 H 5.9128 -0.8640 1.5023 H 1 UNL11111111 0.1265 59 H 6.4664 -1.2433 -1.0252 H 1 UNL11111111 0.1542 60 H 7.8298 -0.5256 -0.1205 H 1 UNL11111111 0.1748 61 H 5.7269 1.0699 -1.7681 H 1 UNL11111111 0.1570 62 H 7.1726 3.0532 -1.1934 H 1 UNL11111111 0.1302 63 H 5.2997 2.5496 0.3817 H 1 UNL11111111 0.1580 64 H 4.1208 -2.2577 2.3960 H 1 UNL11111111 0.1544 65 H 3.0855 -3.3203 1.4217 H 1 UNL11111111 0.1552 66 H 4.4580 -2.5172 0.6651 H 1 UNL11111111 0.1713 67 H -1.1739 -4.1767 2.4535 H 1 UNL11111111 0.3355 68 H 2.6158 3.1565 0.1893 H 1 UNL11111111 0.3185 69 H 6.9904 4.2731 1.2457 H 1 UNL11111111 0.1472 70 H 7.9453 2.9630 1.9715 H 1 UNL11111111 0.1739 71 H 6.3236 3.3165 2.5873 H 1 UNL11111111 0.1550 72 H -2.4622 -6.1513 -0.0354 H 1 UNL11111111 0.1739 73 H -0.6753 -6.2852 -0.2129 H 1 UNL11111111 0.1664 74 H 8.5820 0.4682 -2.3200 H 1 UNL11111111 0.2493 75 H 7.2839 0.1407 -3.2599 H 1 UNL11111111 0.2522 76 H 9.1728 2.1334 -0.8595 H 1 UNL11111111 0.3102 77 H -0.4350 1.0525 -0.7334 H 1 UNL11111111 0.3499 78 H -6.1275 -1.3326 1.2863 H 1 UNL11111111 0.3808 79 H -4.5740 5.0561 -1.1088 H 1 UNL11111111 0.1755 80 H -8.3360 2.0980 0.2716 H 1 UNL11111111 0.1743 81 H -1.5197 -5.8161 -2.6294 H 1 UNL11111111 0.3327 82 H -6.9271 5.8568 -1.2998 H 1 UNL11111111 0.1547 83 H -8.8022 4.3829 -0.6072 H 1 UNL11111111 0.1556 @BOND 1 75 14 1 2 81 11 1 3 14 74 1 4 14 28 1 5 11 38 1 6 52 20 1 7 10 32 2 8 61 28 1 9 54 21 1 10 53 21 1 11 28 29 1 12 28 27 1 13 47 15 1 14 82 45 1 15 62 29 1 16 79 43 1 17 59 27 1 18 21 20 1 19 21 19 1 20 45 43 ar 21 45 46 ar 22 20 2 1 23 20 1 1 24 76 7 1 25 8 77 1 26 8 31 1 27 43 41 ar 28 32 38 1 29 32 16 1 30 38 73 1 31 38 72 1 32 83 46 1 33 29 7 1 34 29 30 1 35 46 44 ar 36 27 60 1 37 27 26 1 38 41 39 1 39 41 42 ar 40 15 1 1 41 15 24 1 42 15 18 1 43 31 35 ar 44 31 24 ar 45 2 22 1 46 12 39 2 47 39 35 1 48 35 36 ar 49 44 42 ar 50 44 80 1 51 24 25 ar 52 42 40 1 53 3 26 1 54 3 17 1 55 68 6 1 56 56 23 1 57 63 30 1 58 50 18 1 59 36 40 1 60 36 33 ar 61 25 33 ar 62 25 23 1 63 19 6 1 64 19 17 1 65 19 51 1 66 40 13 2 67 16 18 1 68 16 23 1 69 16 5 1 70 18 49 1 71 66 34 1 72 33 9 1 73 30 4 1 74 30 37 1 75 26 4 1 76 26 58 1 77 23 57 1 78 22 17 1 79 22 34 1 80 22 55 1 81 17 48 1 82 9 78 1 83 69 37 1 84 34 65 1 85 34 64 1 86 5 67 1 87 37 70 1 88 37 71 1