HMDB0031886 RDKit 3D Rollidecin D 109111 0 0 0 0 0 0 0 0999 V2000 12.8510 -2.6255 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0428 -1.4178 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1729 -0.3262 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7193 -0.6510 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3832 -1.0945 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1585 -0.3638 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4691 0.0157 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0171 0.8466 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9726 1.0731 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 1.7751 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 2.0799 2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 2.7934 1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 1.9947 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 0.8158 1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 2.7268 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 3.1310 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 3.2849 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 2.2028 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 0.8988 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 -0.2008 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -0.8202 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 -0.0972 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -0.8370 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -0.1212 1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 0.2457 1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 -0.7980 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 -1.5625 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1635 -2.6971 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6268 -2.5262 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2918 -2.2540 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7874 -2.1211 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3812 -1.0777 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9538 0.2247 0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6110 -1.3815 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2273 -0.1780 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7113 0.4820 -2.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6070 1.5805 -3.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8170 2.8726 -2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6856 1.4828 -2.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4974 0.4307 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2839 0.0509 -0.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 1.1161 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 1.9490 -0.8653 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1426 -3.1496 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2305 -3.2875 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7242 -2.2800 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4461 -1.0165 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0006 -1.7581 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3416 -0.2289 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8128 0.6354 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9054 0.3223 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4972 -1.3229 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1956 -2.1759 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4184 -1.3699 -3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3116 -0.8649 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2283 0.6225 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0051 -0.9390 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5293 0.5962 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8479 0.3565 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2929 1.8495 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4472 1.6888 2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7043 0.0601 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 2.7421 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2761 1.1000 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1851 2.6472 2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 1.0764 2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 3.0382 2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 3.7763 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 1.6969 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 0.3233 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 3.6691 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 2.3562 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 4.1320 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 4.2647 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 3.1273 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 2.4968 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 0.5701 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 0.2041 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 -0.9850 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -1.9201 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -0.5495 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 0.0297 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -0.7478 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 -1.9089 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 0.8756 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 -0.6475 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3478 0.9593 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6737 0.9764 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3907 -0.1919 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 -1.4522 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 -1.9604 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -0.8196 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 -3.1498 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8539 -3.5501 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0718 -3.3833 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 -1.5735 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1409 -3.2342 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8818 -1.5048 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2602 -3.0996 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0837 -1.8986 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4904 -1.0092 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6941 0.7332 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4444 -2.1506 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7824 -1.7063 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7419 0.2150 -3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8876 1.4954 -4.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1737 3.1209 -3.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1561 2.7546 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5475 3.6605 -2.5849 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 4 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 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 2 0 22 42 1 0 18 43 1 0 43 15 1 0 42 19 1 0 40 35 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 14 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 18 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 23 83 1 0 23 84 1 0 24 85 1 0 24 86 1 0 25 87 1 0 25 88 1 0 26 89 1 0 26 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 33102 1 0 34103 1 0 34104 1 0 36105 1 0 37106 1 0 38107 1 0 38108 1 0 38109 1 0 M END