HMDB0109605 RDKit 3D TG(i-19:0/10:0/13:0) 137136 0 0 0 0 0 0 0 0999 V2000 -14.3012 6.1134 -9.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9810 5.1066 -8.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4866 5.1367 -8.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1553 4.1389 -7.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6970 4.1323 -6.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3583 3.1323 -5.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8716 3.1575 -5.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4837 2.1846 -4.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9783 2.2341 -4.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5088 1.3179 -3.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 1.3835 -3.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 0.9303 -4.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 1.0061 -4.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 2.0357 -4.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 0.0522 -3.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 -0.0095 -3.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 1.0315 -2.5530 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3484 1.1293 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 0.0716 -0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.1373 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6976 -1.4506 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 -2.1488 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -3.2662 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 -4.3014 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -3.7247 2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -4.7791 3.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 -4.2401 4.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -5.3755 5.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 -4.9727 6.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -6.1523 7.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 -5.7000 8.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5012 -6.8622 9.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3457 -6.3287 10.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 -7.4703 11.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5511 -6.9466 12.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 -5.9084 13.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -6.4247 14.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 -5.3062 15.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8778 -7.5698 15.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 2.2978 -3.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 2.9804 -3.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 2.4436 -3.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 4.2941 -4.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 4.7446 -4.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 6.0729 -5.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 6.5278 -6.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 5.5557 -7.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2582 6.0900 -7.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8838 5.0864 -8.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2638 5.5722 -8.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1671 5.7403 -7.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7849 5.6611 -10.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3343 6.5366 -10.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9450 6.9435 -9.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2397 4.0962 -9.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5830 5.2448 -7.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9577 4.9207 -9.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2096 6.1416 -8.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4687 3.1399 -7.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7342 4.3734 -6.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0740 3.9374 -7.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4127 5.1683 -6.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9461 3.3383 -4.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6876 2.1418 -6.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2818 3.0131 -6.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6565 4.2100 -5.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8302 1.1694 -4.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9636 2.5611 -3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6731 3.2739 -3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5157 1.9891 -5.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7856 0.2685 -3.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9994 1.5453 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 2.4709 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6614 0.8095 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 -0.1537 -4.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 1.4209 -5.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -1.0539 -3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 0.1448 -4.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 0.7989 -2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 1.9663 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 1.6127 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -2.5809 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -1.6877 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -2.8941 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -3.7718 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 -4.6692 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -5.1832 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -2.9490 2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -3.2240 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -5.2050 3.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -5.5244 2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 -3.8295 4.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -3.4578 5.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -5.9635 5.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 -6.0968 4.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -4.1359 7.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0166 -4.6095 6.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 -6.9566 7.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 -6.5787 8.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1297 -5.2491 8.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 -4.9426 9.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1204 -7.5898 9.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 -7.3496 10.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 -5.5908 11.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2873 -5.8752 10.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2264 -8.2719 11.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 -7.9359 12.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9303 -7.7891 13.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4489 -6.4534 12.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4871 -5.5494 14.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5964 -5.0253 13.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 -6.7640 13.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 -5.2826 16.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 -5.4224 15.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 -4.3028 14.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7925 -8.5626 14.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 -7.5105 16.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8892 -7.3980 15.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 5.0435 -3.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 4.1488 -5.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 4.7724 -4.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 4.0076 -5.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 5.9214 -6.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 6.8418 -5.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 6.6193 -5.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 7.5078 -6.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 5.4322 -7.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 4.5647 -6.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 7.0831 -7.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 6.2014 -6.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 4.9756 -9.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9442 4.1252 -7.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7385 4.8253 -9.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1657 6.5184 -9.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2267 5.5140 -7.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0550 6.7645 -7.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8455 5.0441 -6.8614 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 2 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 2 0 20 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 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 17 40 1 0 40 41 1 0 41 42 2 0 41 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 50 51 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 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 16 77 1 0 16 78 1 0 17 79 1 1 18 80 1 0 18 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 38113 1 0 38114 1 0 38115 1 0 39116 1 0 39117 1 0 39118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END