@MOLECULE 2-[[4-[2-[dimethyl(oxido)ammonio]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]-N,N-dimethyl-ethanamine oxide 60 62 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.4978 -3.3781 -1.0911 O.3 1 UNL11111111 -0.7347 2 O -5.1536 -4.0667 -0.2001 O.3 1 UNL11111111 -0.7331 3 O 2.5518 1.9034 0.5010 O.2 1 UNL11111111 -0.4826 4 O -2.7209 1.5935 0.6524 O.2 1 UNL11111111 -0.6134 5 O 2.4560 4.2139 -0.5162 O.3 1 UNL11111111 -0.4070 6 O -2.9691 4.0766 0.0463 O.3 1 UNL11111111 -0.4810 7 N 6.0293 -2.5756 -0.2159 N.4 1 UNL11111111 0.3979 8 N -5.7157 -2.9086 -0.3869 N.4 1 UNL11111111 0.3968 9 N 2.8408 -0.6779 0.3961 N.pl3 1 UNL11111111 -0.5235 10 N -2.6834 -0.9944 0.7738 N.pl3 1 UNL11111111 -0.5117 11 C 0.7007 0.4639 0.3275 C.ar 1 UNL11111111 -0.2280 12 C -0.7188 0.3854 0.4219 C.ar 1 UNL11111111 -0.2562 13 C 1.4665 -0.7061 0.2592 C.ar 1 UNL11111111 0.2402 14 C -1.3516 -0.8708 0.4614 C.ar 1 UNL11111111 0.2741 15 C 5.1514 -1.3403 -0.0467 C.3 1 UNL11111111 -0.2436 16 C -4.9576 -1.8357 0.3893 C.3 1 UNL11111111 -0.2471 17 C 3.6705 -1.7634 -0.1419 C.3 1 UNL11111111 -0.0719 18 C -3.4534 -2.1790 0.3767 C.3 1 UNL11111111 -0.0700 19 C 1.3566 1.7790 0.2973 C.2 1 UNL11111111 0.4972 20 C -1.5030 1.6076 0.4364 C.2 1 UNL11111111 0.5443 21 C 0.5337 2.9715 0.0023 C.ar 1 UNL11111111 -0.1368 22 C -0.8652 2.8941 0.1233 C.ar 1 UNL11111111 -0.2426 23 C 0.7921 -1.9697 0.1364 C.ar 1 UNL11111111 -0.1487 24 C -0.5610 -2.0502 0.2381 C.ar 1 UNL11111111 -0.1897 25 C 6.1659 -3.2814 1.1154 C.3 1 UNL11111111 -0.3804 26 C 7.4019 -2.1408 -0.6786 C.3 1 UNL11111111 -0.3811 27 C -5.7087 -2.5642 -1.8602 C.3 1 UNL11111111 -0.3812 28 C -7.1471 -2.9433 0.0991 C.3 1 UNL11111111 -0.3802 29 C 1.1088 4.1821 -0.3741 C.ar 1 UNL11111111 0.2464 30 C -1.6333 4.0445 -0.0806 C.ar 1 UNL11111111 0.3116 31 C 0.3268 5.3366 -0.6048 C.ar 1 UNL11111111 -0.2131 32 C -1.0384 5.2740 -0.4497 C.ar 1 UNL11111111 -0.1743 33 H 5.3715 -0.8450 0.9189 H 1 UNL11111111 0.1554 34 H 5.3822 -0.6188 -0.8582 H 1 UNL11111111 0.1629 35 H -5.1596 -0.8387 -0.0459 H 1 UNL11111111 0.1512 36 H -5.3197 -1.8244 1.4391 H 1 UNL11111111 0.1662 37 H 3.4932 -2.6948 0.4455 H 1 UNL11111111 0.1575 38 H 3.4196 -2.0125 -1.2013 H 1 UNL11111111 0.1672 39 H -3.1472 -2.5575 -0.6263 H 1 UNL11111111 0.1570 40 H -3.2569 -3.0166 1.0925 H 1 UNL11111111 0.1776 41 H 3.2707 0.2552 0.4086 H 1 UNL11111111 0.3385 42 H -3.2097 -0.1262 0.9095 H 1 UNL11111111 0.3421 43 H 1.3849 -2.8721 -0.0227 H 1 UNL11111111 0.1690 44 H -1.0602 -3.0178 0.1719 H 1 UNL11111111 0.1713 45 H 6.7224 -4.2221 0.9705 H 1 UNL11111111 0.1735 46 H 6.6750 -2.6593 1.8583 H 1 UNL11111111 0.1460 47 H 5.1696 -3.5665 1.4904 H 1 UNL11111111 0.1729 48 H 7.8522 -1.4137 0.0041 H 1 UNL11111111 0.1459 49 H 8.0553 -3.0237 -0.7688 H 1 UNL11111111 0.1720 50 H 7.3272 -1.7137 -1.6930 H 1 UNL11111111 0.1765 51 H -6.2540 -1.6378 -2.0673 H 1 UNL11111111 0.1468 52 H -4.6714 -2.4743 -2.2191 H 1 UNL11111111 0.1714 53 H -6.1597 -3.3969 -2.4267 H 1 UNL11111111 0.1768 54 H -7.1708 -3.3049 1.1414 H 1 UNL11111111 0.1769 55 H -7.6264 -1.9617 0.0315 H 1 UNL11111111 0.1462 56 H -7.7164 -3.6808 -0.4899 H 1 UNL11111111 0.1728 57 H 0.8107 6.2669 -0.8947 H 1 UNL11111111 0.1611 58 H -1.6793 6.1418 -0.6022 H 1 UNL11111111 0.1779 59 H 2.7674 5.0916 -0.8527 H 1 UNL11111111 0.3096 60 H -3.3152 3.1552 0.3186 H 1 UNL11111111 0.3810 @BOND 1 53 27 1 2 52 27 1 3 51 27 1 4 27 8 1 5 50 26 1 6 38 17 1 7 1 7 1 8 57 31 1 9 34 15 1 10 59 5 1 11 49 26 1 12 26 7 1 13 26 48 1 14 39 18 1 15 31 32 ar 16 31 29 ar 17 58 32 1 18 5 29 1 19 56 28 1 20 32 30 ar 21 8 2 1 22 8 28 1 23 8 16 1 24 29 21 ar 25 7 15 1 26 7 25 1 27 17 15 1 28 17 9 1 29 17 37 1 30 30 6 1 31 30 22 ar 32 15 33 1 33 35 16 1 34 43 23 1 35 21 22 ar 36 21 19 1 37 55 28 1 38 6 60 1 39 28 54 1 40 22 20 1 41 23 24 ar 42 23 13 ar 43 44 24 1 44 24 14 ar 45 13 11 ar 46 13 9 1 47 19 11 1 48 19 3 2 49 11 12 ar 50 18 16 1 51 18 10 1 52 18 40 1 53 16 36 1 54 9 41 1 55 12 20 1 56 12 14 ar 57 20 4 2 58 14 10 1 59 10 42 1 60 45 25 1 61 25 47 1 62 25 46 1