HMDB0265601 RDKit 3D PA(18:2(10E,12Z)+=O(9)/22:0) 132131 0 0 0 0 0 0 0 0999 V2000 3.9815 -4.6441 -3.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 -5.8590 -2.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -5.5458 -1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 -6.7018 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -6.1846 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 -4.9988 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 -3.8364 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -3.6031 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -2.3933 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -2.1422 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -3.1296 -1.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -0.7991 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -0.7467 -1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7536 -1.2489 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -2.5761 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5409 -3.0773 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9869 -2.1293 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5123 -2.6177 2.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 -2.7587 2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -3.8392 2.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 -1.7413 3.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8572 -1.8477 3.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -0.5578 4.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9615 -0.3623 5.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 -1.4377 6.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -1.2128 7.8444 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.1418 -2.4661 8.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 -0.8746 8.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 0.0664 7.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 0.4882 3.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 1.2722 2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 1.0653 2.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 2.3273 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 3.1805 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 3.9328 2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 4.8038 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 4.2727 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 3.3722 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 3.0847 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 2.1307 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 2.6231 -2.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 1.6539 -4.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 2.1292 -5.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 2.2986 -4.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 2.7500 -6.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 2.9354 -5.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 3.9597 -4.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 4.0527 -4.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 5.0908 -3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 5.1520 -3.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 6.1725 -2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 7.5720 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 8.5021 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -4.2604 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -4.9355 -4.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 -3.8184 -3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -6.0462 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -6.7345 -3.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -5.3173 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -4.6671 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -7.5566 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 -6.9605 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -7.0260 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 -6.1157 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 -5.1278 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -2.9780 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -4.3625 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -1.5817 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 -0.1174 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -0.3699 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 -1.2193 -3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 0.3699 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 -1.0016 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0899 -0.5108 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2139 -2.7113 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 -3.3802 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -3.2967 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1137 -4.0445 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 -2.1007 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -1.1110 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 -3.5898 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8739 -1.9097 3.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -2.6288 4.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -2.1813 2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -0.6726 4.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 -0.3097 5.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 0.5402 5.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -0.5152 8.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -0.2307 7.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 1.9434 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 3.0265 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 3.9365 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.6033 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 4.6233 2.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 3.2950 2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 5.5918 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 5.5108 2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 5.1788 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 3.8597 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 3.7847 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 2.3180 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 2.6700 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9258 4.0310 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 1.1402 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 1.9150 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 2.6827 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 3.6005 -3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 1.4763 -4.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 0.6822 -3.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 3.1324 -5.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 1.4355 -6.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 1.3151 -4.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 3.0157 -3.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 1.9383 -6.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 3.6698 -6.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 1.9834 -5.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 3.2720 -6.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 3.6866 -3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 4.9654 -4.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 4.3046 -5.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 3.0266 -4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 6.0802 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 4.8531 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8729 4.1715 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 5.3500 -4.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9564 6.1833 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 5.9178 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 7.8588 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 7.6458 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 9.5608 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 8.3947 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 8.2856 -0.3816 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 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 23 30 1 0 30 31 1 0 31 32 2 0 31 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 40 41 1 0 41 42 1 0 42 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 51 52 1 0 52 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 7 66 1 0 8 67 1 0 9 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 22 83 1 0 22 84 1 0 23 85 1 1 24 86 1 0 24 87 1 0 28 88 1 0 29 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 48121 1 0 49122 1 0 49123 1 0 50124 1 0 50125 1 0 51126 1 0 51127 1 0 52128 1 0 52129 1 0 53130 1 0 53131 1 0 53132 1 0 M END