HMDB0065598 RDKit 3D TG(21:0/21:0/12:0) 173172 0 0 0 0 0 0 0 0999 V2000 0.9631 -4.5813 6.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 -3.5569 5.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -2.3853 6.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -1.4137 4.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 -0.2096 5.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 0.6724 4.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 1.9249 4.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 2.6350 3.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 3.8985 3.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8521 3.8009 4.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0955 3.2086 4.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2370 1.8598 3.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 1.6803 2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9016 0.2199 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5537 -0.0417 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 0.4820 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 0.1659 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 0.7522 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 0.3619 -3.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 0.9665 -3.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 0.6309 -3.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 1.5272 -3.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -0.5669 -2.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -0.6816 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.9758 -1.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7178 -3.2005 -1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 -3.3055 -2.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 -4.4761 -3.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -5.3730 -3.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -4.7297 -4.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 -4.9551 -3.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -6.0990 -2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 -6.3246 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 -5.0727 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 -5.3298 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 -6.3220 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 -5.9805 2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -5.7270 2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -6.7743 2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 -7.4641 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 -2.0215 -0.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -2.0578 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 -2.0428 1.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -2.1122 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -0.7839 2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 -0.0246 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 1.2928 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 2.2239 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 2.8165 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 1.8776 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 2.5335 -2.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 3.4060 -3.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 3.9672 -4.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 4.8039 -4.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 5.3461 -5.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 6.1376 -5.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 7.4185 -4.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 7.4964 -2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 6.6046 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 6.7227 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 8.1255 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 8.5360 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 7.6177 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 -4.2083 6.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -5.5627 5.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 -4.6832 7.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -3.2503 4.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -4.0302 4.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -1.9051 6.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -2.7914 6.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3203 -1.9189 4.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -1.0882 4.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 0.2848 6.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 -0.5903 6.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 0.9112 3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 0.0759 3.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 2.5941 5.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 1.6603 5.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 2.9412 3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 1.9602 2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 4.2672 2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 4.7153 4.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 4.9031 4.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 3.3808 5.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8070 3.2312 4.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6896 3.9352 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3022 1.4697 3.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6403 1.1621 4.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7418 2.1567 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 2.2510 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 -0.4070 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9596 -0.1061 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4851 -1.1665 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3587 0.2803 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 1.5825 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 -0.0115 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -0.9083 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6429 0.6343 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 0.4105 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 1.8688 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 0.8188 -4.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -0.7103 -3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 0.5609 -4.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 2.0582 -4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -0.5042 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 0.1953 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -1.9974 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -4.0771 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 -3.3590 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -3.8741 -5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -5.6311 -4.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 -5.0531 -4.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -3.9853 -2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 -5.8725 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -6.9957 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 -6.3410 -2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -7.2476 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5971 -4.2143 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -4.8309 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5160 -5.6125 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 -4.3184 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 -6.5717 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4158 -7.3433 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 -5.0452 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -6.7412 2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 -4.7764 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 -5.3454 3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9008 -7.5461 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 -6.3034 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -8.1571 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 -8.1296 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -6.7398 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -2.6620 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 -2.7353 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7572 -0.8271 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 -0.1754 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -0.6609 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 -0.1512 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 1.1552 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1049 1.7876 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0698 3.0599 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3572 1.6469 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 3.6864 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 3.3852 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 1.0515 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 1.4057 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 3.0478 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 1.6905 -3.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 2.8345 -4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 4.2287 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 3.0885 -5.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 4.5029 -5.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 5.6292 -3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 4.1662 -3.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 4.4968 -6.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 5.9468 -6.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 6.2091 -6.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 5.4625 -4.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 8.1660 -4.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 7.7789 -4.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 7.3458 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 8.5875 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 5.5504 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 6.8590 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 6.4300 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 6.0657 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 8.1881 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 8.8419 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 9.5719 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 8.5967 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 8.1649 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 6.8114 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 7.1674 1.5282 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 1 0 28 29 2 0 28 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 38 39 1 0 39 40 1 0 25 41 1 0 41 42 1 0 42 43 2 0 42 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 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 24105 1 0 24106 1 0 25107 1 1 26108 1 0 26109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 40132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 50145 1 0 50146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END