HMDB0109190 RDKit 3D TG(18:0/a-21:0/i-15:0)[rac] 173172 0 0 0 0 0 0 0 0999 V2000 1.5129 0.5491 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 -0.0997 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.7425 1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -1.3477 3.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 -1.9619 3.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 -2.5568 4.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 -3.6743 4.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 -4.2143 6.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 -5.3367 6.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -4.9623 7.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 -6.2216 7.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 -6.2746 8.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -5.9920 7.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 -4.6135 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 -4.7500 6.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -3.5109 6.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -2.7504 5.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -1.5273 4.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 -1.3956 5.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -0.6062 3.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 0.5608 3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 1.4031 2.5981 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0468 1.8753 3.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 2.6444 2.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 3.8408 2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 4.3055 2.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 4.5175 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 5.6728 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 6.2379 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 7.3806 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 6.9666 -1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 8.1056 -2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 7.6369 -4.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 8.8377 -5.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 8.4075 -6.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 7.7971 -6.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 8.7317 -6.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 8.0425 -6.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 6.8015 -5.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 9.0599 -5.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 0.6546 1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 0.8402 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 1.8922 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 -0.0390 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 0.4600 -2.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 1.7056 -2.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 2.2142 -4.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 1.1715 -5.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 0.7692 -5.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 -0.2890 -6.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -0.7234 -6.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 -1.3100 -4.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -2.5464 -4.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -3.1008 -3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 -4.3372 -2.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 -4.1735 -2.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -5.5085 -2.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -5.4638 -2.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 -4.4977 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 -4.5810 -1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6436 -3.6463 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4356 -5.9844 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0580 -6.4837 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 1.2779 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 1.1358 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 -0.2533 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 0.6565 2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 -0.8747 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -0.0157 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -1.5711 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 -0.5728 4.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -2.1153 3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 -2.7769 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 -1.1591 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -1.7725 5.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3241 -2.9925 4.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 -3.2550 5.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 -4.4877 4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 -4.4966 5.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -3.3437 6.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -6.1136 5.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 -5.7942 7.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -4.1701 7.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 -4.6889 6.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 -7.0417 6.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -6.5703 8.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 -7.3425 8.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -5.6429 9.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -6.3871 8.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -6.6474 6.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 -4.3356 6.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -3.9096 8.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 -5.5765 5.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 -5.1401 7.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7142 -3.7778 5.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 -2.8001 7.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -3.3454 4.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -2.3822 5.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 0.3862 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 1.2129 4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8142 2.2710 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 2.4111 4.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 1.0212 3.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 4.9181 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 3.8203 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 5.3966 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 6.4862 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 5.4079 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 6.5416 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 7.7075 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 8.2426 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 6.1700 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 6.6040 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 8.9709 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 8.5057 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 7.1264 -4.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 6.9039 -4.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 9.6723 -4.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 9.1776 -5.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 9.3263 -7.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 7.7213 -6.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 6.8163 -6.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 7.5774 -7.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 9.1259 -5.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5846 9.5726 -6.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 7.7690 -7.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 5.9447 -5.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 6.5219 -4.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 6.9743 -4.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7453 9.2331 -4.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 8.6278 -5.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 10.0179 -6.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 -1.0659 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -0.2332 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 0.5488 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -0.3236 -3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 1.5497 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 2.5166 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 2.3871 -4.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 3.1749 -4.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 1.6861 -6.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 0.3153 -5.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 1.5987 -5.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.3027 -4.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 0.1309 -7.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -1.1809 -5.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 0.1913 -6.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -1.4224 -6.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -0.5428 -3.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -1.6158 -4.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -3.3483 -5.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -2.2643 -4.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -2.3437 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -3.3982 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -5.1057 -3.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -4.8111 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 -3.7165 -3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -3.4995 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 -6.2164 -3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 -5.9418 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 -6.4922 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -5.2983 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -3.4343 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1421 -4.6951 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 -4.3193 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6534 -4.0457 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8768 -2.6896 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 -3.4633 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5518 -5.9005 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 -6.6958 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -7.2642 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6546 -5.6752 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8977 -6.9662 0.5575 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 2 0 18 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 2 0 25 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 38 39 1 0 38 40 1 0 22 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 60 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 21 99 1 0 21100 1 0 22101 1 6 23102 1 0 23103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 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 39127 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 61166 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