HMDB0268297 RDKit 3D PA(18:2(10E,12Z)+=O(9)/i-21:0) 129128 0 0 0 0 0 0 0 0999 V2000 19.9064 -0.3900 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4908 0.0289 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6077 -0.2698 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2014 0.1358 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2742 -0.1357 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2198 -1.5658 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1268 -2.2830 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -1.7445 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8053 -2.5687 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5304 -2.0783 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5629 -2.8951 0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2807 -0.6864 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0838 -0.4538 1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 -0.8113 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2211 -0.1482 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 1.3497 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2753 1.8294 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 1.3508 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 1.7451 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 2.3890 -1.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 1.3776 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 1.6718 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 1.0842 -0.5762 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7547 -0.4019 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -1.0407 -1.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 -2.6770 -1.2728 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2790 -3.4016 -0.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 -2.7636 -0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 -3.4517 -2.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 1.2553 -1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 1.9210 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 2.3250 0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 2.1090 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2466 2.3901 -1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 1.3572 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 0.8117 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 -0.2151 1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2212 0.0651 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5111 0.4272 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2482 -0.5091 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6399 -0.8460 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4148 -1.8075 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7267 -1.4409 -1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8731 -1.1168 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2601 -2.1767 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3080 -1.8324 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6676 -1.4229 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8255 -0.1480 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3410 0.1519 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3683 1.4683 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6939 2.5029 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7494 1.8955 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2054 -1.2343 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6338 0.4452 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9736 -0.7995 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4473 1.0907 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1233 -0.5728 2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0036 0.3435 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6690 -1.3380 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1465 1.2243 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8478 -0.4688 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6786 0.3730 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2862 0.3290 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1253 -2.0662 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1897 -3.3339 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7312 -0.7250 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9182 -3.5923 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1757 -0.3936 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3209 -0.0190 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -0.9760 2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0765 0.6359 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5782 -1.9172 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0196 -0.5324 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2524 -0.6043 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8766 -0.3319 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 1.7173 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 1.7853 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8247 1.6682 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 2.9650 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 0.2348 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3797 1.6821 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 1.1006 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 2.7586 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 1.5313 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -0.5334 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 -0.8260 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -3.4812 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 -4.4224 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6699 3.0079 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 1.2866 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9833 2.6552 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 3.3665 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 0.5023 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9076 1.8290 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 1.6697 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 0.2957 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8949 -1.1955 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -0.4402 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9552 0.7652 3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4314 -0.9006 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6266 1.4469 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2157 0.5478 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2748 -0.1012 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4305 -1.5045 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4945 0.1148 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5936 -1.2343 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7412 -2.1164 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4261 -2.7760 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6478 -0.5497 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0738 -2.2502 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7640 -1.1882 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0077 -0.1171 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3880 -2.5790 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5945 -3.1149 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3972 -2.6804 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9243 -0.9995 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1507 -2.2677 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2462 -1.3729 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4236 -0.1563 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4447 0.6983 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8487 0.2759 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8197 -0.6741 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7098 1.3396 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1944 3.4957 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7688 2.2387 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6072 2.5860 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6723 2.5713 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1920 2.5156 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3650 1.0034 -1.7165 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 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 9 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 22 82 1 0 22 83 1 0 23 84 1 1 24 85 1 0 24 86 1 0 28 87 1 0 29 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 50123 1 0 51124 1 0 51125 1 0 51126 1 0 52127 1 0 52128 1 0 52129 1 0 M END