HMDB0053491 RDKit 3D TG(20:2n6/20:2n6/18:3(9Z,12Z,15Z)) 171170 0 0 0 0 0 0 0 0999 V2000 0.3255 -5.3650 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 -6.7273 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -6.9786 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -7.8859 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -8.6271 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 -8.5332 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 -7.9702 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -7.2705 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 -5.8927 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 -5.4125 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 -6.2090 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5939 -5.4721 -2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 -4.6398 -3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 -4.1001 -4.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 -3.0151 -4.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7022 -1.8181 -4.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0345 -0.5611 -4.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2901 0.4453 -3.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2794 0.1484 -2.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 1.5955 -3.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 2.3409 -2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2319 3.5868 -1.8251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7634 3.5216 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 2.8299 -0.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 2.7251 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 3.2166 -1.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 2.0462 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 2.1849 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 1.5339 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 2.1201 2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6514 1.6680 3.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 2.0575 3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 1.7881 2.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 2.1412 3.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 3.6217 3.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9622 3.9701 3.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6795 4.8101 3.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 5.5560 2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2352 6.9991 2.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9040 7.6966 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3635 6.9500 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8472 6.9128 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1538 5.9894 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7838 4.5646 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0953 3.6924 -2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 4.2057 -0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 5.3813 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7238 5.9597 -1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6760 5.9499 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6005 4.9533 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9147 3.6321 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 3.7145 2.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 2.3853 2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 1.2438 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 -0.1011 2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 -0.2002 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 -1.4477 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -1.1070 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -1.0577 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 -1.3305 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -2.5121 -2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -2.3439 -2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -1.2081 -3.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -1.6648 -2.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.4927 -2.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 -0.8140 -2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4955 -1.1592 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -4.7792 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 -5.5075 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -4.7961 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -6.7164 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -7.5304 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -6.4626 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -8.0626 2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 -9.7245 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -8.3341 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 -9.0102 2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 -7.9895 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 -7.1281 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 -7.8187 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 -5.3019 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5100 -4.4239 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9566 -6.3453 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7343 -7.2278 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5077 -4.8718 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0074 -6.2684 -2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1974 -3.8920 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 -5.2637 -3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6161 -4.9158 -4.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4402 -3.6929 -3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6295 -3.4379 -5.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0898 -2.8385 -5.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 -2.1041 -3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 -1.5769 -3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 -0.6295 -4.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5919 -0.1683 -5.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0020 1.6387 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0490 2.6291 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 4.3478 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 4.5473 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 3.0535 -2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 2.5568 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 0.9831 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 1.7211 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 3.2372 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 0.4241 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 1.4626 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 1.8331 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 3.2347 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 1.9660 4.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 0.5225 3.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 3.1223 4.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 1.4627 4.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.7472 2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 2.4635 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 1.5387 4.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1793 1.9390 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 3.7822 4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0649 4.1893 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4189 3.4348 4.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7234 5.0811 3.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8478 5.2199 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 5.2322 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8716 7.5454 3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9893 8.7392 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0286 7.6262 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8790 6.0211 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2440 7.8943 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4362 6.5461 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2120 6.0446 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5299 6.3080 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3989 4.1330 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7417 4.3725 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1675 3.6894 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4526 3.9163 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7894 2.6551 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 6.1921 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3098 6.8557 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4686 4.8121 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9937 5.3572 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8027 3.0555 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6415 3.0170 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 3.8802 3.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 4.5049 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 2.5252 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 2.2653 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8798 1.2625 4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7466 1.1807 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 -0.0445 3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 -0.8596 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 0.6791 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 -0.2015 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 -1.5252 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 -2.3038 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -0.9331 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.8036 -2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -1.4796 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3477 -0.4663 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -3.3887 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 -3.2603 -3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 -0.9888 -4.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -0.3006 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -2.4838 -3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 -1.9685 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 0.4460 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -0.3103 -4.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 0.0347 -2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 -1.6692 -3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 -0.8388 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -0.6852 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 -2.2636 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 22 46 1 0 46 47 1 0 47 48 2 0 47 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 2 0 59 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 21 97 1 0 21 98 1 0 22 99 1 6 23100 1 0 23101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 45136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 59156 1 0 60157 1 0 60158 1 0 61159 1 0 62160 1 0 63161 1 0 63162 1 0 64163 1 0 64164 1 0 65165 1 0 65166 1 0 66167 1 0 66168 1 0 67169 1 0 67170 1 0 67171 1 0 M END