HMDB0247948 RDKit 3D Aclacinomycin X 111117 0 0 0 0 0 0 0 0999 V2000 -2.0480 0.3290 -4.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 1.1120 -4.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 1.3248 -3.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 2.0836 -3.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 2.1782 -2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 1.4934 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 0.7455 -1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 1.0955 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 -0.0483 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5281 -0.5103 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -1.7211 0.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -2.7578 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -1.6277 2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 0.6250 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 0.4862 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 0.4026 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7942 1.4627 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 1.1423 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 2.1281 1.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 -0.2393 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7770 -0.0932 1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7333 -0.6535 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3562 -1.6887 1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8119 -1.2547 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5535 -2.3576 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6996 -0.0648 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4093 0.3638 -0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7284 0.6191 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7699 0.3335 2.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7073 0.9429 3.5661 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 -0.9591 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0602 -0.6691 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -0.8480 0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 1.9028 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 2.7720 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 1.6618 -0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 0.7276 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2968 0.0344 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4139 -0.6939 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8949 -0.7612 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2162 -0.0715 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0724 0.6748 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 1.3288 1.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6913 -0.1111 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 0.5319 3.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8730 -0.8705 2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3025 -0.8908 4.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6976 -0.2403 5.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4425 -1.6335 4.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1275 -2.3268 3.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6717 -2.2865 2.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5568 -1.5661 1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0778 -1.5224 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6960 -2.1536 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8652 0.0475 -2.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0436 -0.2553 -3.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 -1.2664 -4.5668 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1888 0.5455 -3.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3117 0.2484 -4.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -0.5005 -3.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 1.0435 -3.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 -0.1365 -5.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 2.0929 -5.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8317 0.5333 -5.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 2.7764 -4.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 2.4771 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 3.1095 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2664 2.2712 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 1.9066 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 -0.8552 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 0.3248 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 -0.6872 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 -2.7144 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 -3.7386 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 -2.6777 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 -2.6860 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 -1.0425 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 -1.3448 2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 0.6891 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 0.4488 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 1.5981 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 2.4664 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 1.1265 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 2.4265 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5890 -0.7880 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2561 -1.1077 2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9243 -0.9972 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1649 -2.5013 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4563 -3.3038 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6240 -2.0942 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5008 1.3366 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5328 1.3497 4.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7934 0.9956 4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 -2.0622 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1409 -0.4522 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4899 -1.5777 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8318 0.1047 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 2.4456 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 3.5408 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 2.2259 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 3.4089 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9861 -1.2578 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 1.8957 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9324 0.3186 5.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7988 -1.6663 5.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0041 -2.8839 3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2308 -2.8395 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 -0.8223 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8818 1.1910 -4.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9950 -0.4845 -4.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9589 -0.0825 -5.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 10 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 20 31 1 0 31 32 1 0 31 33 1 0 14 34 1 0 34 35 1 0 34 36 1 0 6 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 41 44 1 0 44 45 2 0 44 46 1 0 46 47 2 0 47 48 1 0 47 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 38 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 55 3 1 0 36 8 1 0 42 37 1 0 52 46 1 0 33 16 1 0 53 40 1 0 29 22 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 12 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 19 84 1 0 20 85 1 0 22 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 25 90 1 0 28 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 32 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 35101 1 0 39102 1 0 43103 1 0 48104 1 0 49105 1 0 50106 1 0 51107 1 0 55108 1 0 59109 1 0 59110 1 0 59111 1 0 M END