HMDB0300243 RDKit 3D DG(PGJ2/i-21:0/0:0) 127127 0 0 0 0 0 0 0 0999 V2000 -17.5388 -0.4710 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7790 -1.3930 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3211 -1.3591 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7973 0.0460 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3658 0.1655 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9975 -0.2107 -1.1021 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.2893 -1.5379 -1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5279 -0.0612 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6291 -0.6111 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1746 -0.5042 -0.7594 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8912 0.3708 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1313 0.1983 -3.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2315 1.5899 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0012 1.4456 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4662 0.1554 0.3782 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3398 -0.7575 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3564 -1.0460 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -0.7381 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5244 -0.0603 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4816 -0.8942 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8944 -0.2079 2.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 1.0528 2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 1.7335 3.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 1.4974 1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 2.6591 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 2.5206 1.4549 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 3.7079 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 3.4469 1.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 1.3503 0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 0.3072 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 0.4414 2.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -0.9601 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 -0.9125 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 -2.0723 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 -2.5117 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 -1.6703 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 -0.4185 -1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -0.6367 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6288 -1.4826 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5349 -0.8897 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0530 0.4509 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9647 1.0979 -2.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1745 0.4374 -2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2705 0.0396 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9919 -0.9774 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1476 -1.3235 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7265 -0.4100 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2382 0.8857 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9093 1.6565 1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0551 0.8941 2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8980 1.9733 2.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4351 0.5759 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6211 -0.7320 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1972 -0.5789 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7624 -1.0384 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1534 -2.4257 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7220 -1.9960 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2504 -1.7957 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4339 0.6396 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9847 0.4467 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7732 -0.3803 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0978 1.2625 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5893 0.3846 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2930 -1.7754 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2296 0.5073 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0684 -1.1676 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7447 -1.5323 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9749 2.4637 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5206 2.1963 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1702 0.2362 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8811 -1.7519 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9721 -0.4813 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 -1.5512 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -0.9830 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 0.8570 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2306 0.3404 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 -1.1395 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 -1.8683 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 -0.9034 3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 0.1116 3.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 3.5445 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 2.7829 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 2.4221 2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 3.7949 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 4.6097 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 2.6551 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -0.9469 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -1.8368 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -0.9171 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 0.0959 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -2.0273 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 -2.9708 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -2.8266 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 -3.5229 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9433 -2.3229 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -1.3683 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 0.1843 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 0.2581 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 0.3456 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -1.1384 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2075 -1.5031 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3699 -2.5425 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0342 -0.6971 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4032 -1.5777 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3191 0.4647 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1166 1.1611 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3150 1.3262 -3.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1817 2.1396 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8888 -0.4678 -3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6759 1.1020 -3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0423 -0.4856 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8447 0.9324 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7317 -1.9404 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1213 -0.7458 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8444 -2.3162 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9822 -1.7258 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0301 -0.2586 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5909 -0.9503 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3356 1.5639 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8446 0.8904 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2813 2.5893 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3673 0.0894 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9243 1.5731 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8445 0.5136 3.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8930 3.0523 3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8872 1.7146 2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0737 1.3553 3.7923 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 15 10 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 6 7 64 1 0 8 65 1 0 9 66 1 0 10 67 1 6 13 68 1 0 14 69 1 0 15 70 1 1 16 71 1 0 16 72 1 0 17 73 1 0 18 74 1 0 19 75 1 0 19 76 1 0 20 77 1 0 20 78 1 0 21 79 1 0 21 80 1 0 25 81 1 0 25 82 1 0 26 83 1 1 27 84 1 0 27 85 1 0 28 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 50122 1 0 50123 1 0 50124 1 0 51125 1 0 51126 1 0 51127 1 0 M END