HMDB0289146 RDKit 3D PC(PGJ2/DiMe(13,5)) 153154 0 0 0 0 0 0 0 0999 V2000 -2.9963 6.3524 -5.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 6.4766 -4.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 6.5575 -4.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 6.7032 -2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 5.5483 -1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 5.5272 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 5.9296 0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 5.7700 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 6.0540 3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 4.8355 3.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 5.1186 5.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 4.0063 5.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 2.6332 5.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 2.1109 6.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 0.5828 5.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 -0.1373 6.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 -1.6408 5.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -2.4467 6.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 -2.2216 4.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -2.6969 3.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -2.5697 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 -1.6598 2.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -3.4718 1.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 -3.5640 0.0904 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1224 -3.6686 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 -2.5393 -1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 -2.3403 -2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 -3.2684 -2.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -1.0926 -2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -1.1030 -3.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 0.2560 -3.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 0.1575 -4.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 0.3440 -4.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 0.6839 -3.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1013 -0.2667 -2.5218 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2207 -0.4521 -3.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5713 -1.7194 -3.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7385 -2.5209 -2.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8810 -3.7453 -2.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 -1.6247 -2.1570 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5431 -1.7970 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4033 -2.1263 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 -2.3048 1.3941 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5681 -3.5888 1.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7745 -2.0370 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -0.6221 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 -0.2880 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.1263 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 1.3793 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 -4.6534 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 -4.8809 -1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -5.9747 -1.0623 P 0 0 0 0 0 5 0 0 0 0 0 0 6.1719 -6.3533 0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 -7.4225 -1.9063 O 0 0 0 0 0 1 0 0 0 0 0 0 7.3757 -5.3512 -1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1837 -4.0542 -2.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4883 -3.5667 -2.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4421 -2.2262 -3.3006 N 0 0 0 0 0 4 0 0 0 0 0 0 7.2384 -2.0921 -4.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3793 -1.2378 -2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5872 -1.9167 -4.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 5.2473 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 4.9198 2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 5.0947 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7368 4.5795 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 5.7626 -6.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 7.3370 -6.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 5.7984 -5.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 7.3453 -3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 5.5221 -3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 5.7149 -4.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 7.4789 -4.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 7.6561 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 6.7838 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 5.5758 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 4.6065 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 6.8119 3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 6.4523 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 4.4313 3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 4.0295 3.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 5.2992 5.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 6.0677 5.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 4.3304 7.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 4.0912 5.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 2.2342 4.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 2.0038 6.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 2.2238 7.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 2.4337 5.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 0.1706 6.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 0.4849 4.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 0.1465 5.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 0.0246 7.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -1.9060 5.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 -1.8603 6.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -3.5475 6.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -2.2758 6.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -2.8638 5.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8188 -1.1910 4.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -3.7950 3.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -2.2330 3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -2.6049 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 -3.8935 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -4.5475 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -0.8463 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -0.2678 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 -1.3542 -4.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -1.8558 -3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3644 0.9976 -3.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5395 0.4072 -2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 -0.0962 -5.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 0.2416 -5.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6704 1.6376 -3.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4294 0.9898 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5233 0.2158 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7033 0.3436 -4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3892 -2.0786 -4.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 -1.9693 -2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4125 -1.6410 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5471 -2.2773 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8336 -1.5493 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 -3.8196 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -2.1606 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -2.6977 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 0.0606 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -0.4104 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -1.0134 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -0.3095 2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 1.1454 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 1.8706 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 0.4951 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 2.2622 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 1.4153 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -5.5896 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 -4.2833 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 -3.3754 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 -4.0951 -3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3355 -3.6195 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7274 -4.2326 -3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2694 -1.1578 -4.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 -2.0905 -3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1482 -3.0010 -4.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3648 -0.2190 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4495 -1.2920 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2896 -1.2687 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5090 -2.4137 -3.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7581 -0.8283 -4.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4318 -2.1895 -5.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 5.5230 3.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 3.8478 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 5.1891 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 5.4081 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 3.9969 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 3.9079 -1.6714 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 14 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 24 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 52 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 58 61 1 0 8 62 2 0 62 63 1 0 62 64 1 0 64 65 1 0 64 6 2 0 40 35 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 24101 1 6 25102 1 0 25103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 1 36115 1 0 37116 1 0 40117 1 6 41118 1 0 42119 1 0 43120 1 1 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 56135 1 0 56136 1 0 57137 1 0 57138 1 0 59139 1 0 59140 1 0 59141 1 0 60142 1 0 60143 1 0 60144 1 0 61145 1 0 61146 1 0 61147 1 0 63148 1 0 63149 1 0 63150 1 0 65151 1 0 65152 1 0 65153 1 0 M CHG 2 54 -1 58 1 M END