HMDB0277226 RDKit 3D PI(18:1(12Z)-2OH(9,10)/20:2(11Z,14Z)) 148148 0 0 0 0 0 0 0 0999 V2000 -3.9563 -3.0903 6.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -3.0458 5.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6109 -2.7286 4.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 -2.7124 3.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0203 -2.3993 2.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8340 -2.4262 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0606 -1.3854 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5230 -0.0386 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8058 0.1790 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9394 1.1848 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9171 2.1971 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5907 2.0742 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 3.0312 -3.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 2.8684 -2.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 3.7602 -2.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 3.4627 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 4.1853 -2.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 3.8894 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 2.4269 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 2.1763 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 2.9431 -0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 1.1084 0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 0.8089 1.5408 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3478 -0.6008 1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -1.5416 1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -2.8766 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7015 -3.1934 0.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 -3.9926 1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -5.1951 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -4.6798 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -5.6320 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 -6.1236 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 -5.2753 -2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 -4.4204 -3.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -3.3117 -3.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7109 -2.4059 -2.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9246 -2.4038 -4.6469 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9913 -3.0852 -5.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 -1.5150 -4.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -0.6676 -5.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 -0.6756 -6.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 -1.5445 -5.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8634 -2.4367 -7.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0074 -3.3402 -6.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 -2.5535 -6.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3815 -3.5313 -6.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 1.1944 2.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 0.5930 3.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.9835 5.0052 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2906 -0.2717 5.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 1.1089 5.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 2.2279 5.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 3.4961 5.3010 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2190 4.2590 6.3577 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4860 3.7425 6.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 5.7180 6.0151 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0739 6.3625 6.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 6.2989 6.1738 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1644 7.6657 6.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 5.6048 5.1670 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3368 6.0451 5.3787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 4.1392 5.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2589 4.0368 6.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 -2.0969 6.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8434 -3.4841 7.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -3.7686 6.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 -4.0128 4.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 -2.2610 4.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9317 -1.7905 5.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2298 -3.5481 5.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 -1.9931 2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 -3.7324 2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7096 -3.2382 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4464 -1.4824 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 -3.3601 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8922 -1.5098 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7746 0.0315 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7174 0.6476 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6495 -0.4986 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9000 1.3107 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4546 3.1956 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0079 2.1880 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2243 1.0553 -2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5106 2.2614 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9111 4.0680 -3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3312 2.7171 -4.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3666 3.0752 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9144 1.8144 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4118 4.8252 -2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 3.4927 -3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 2.3566 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 3.7126 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 3.8865 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 5.2720 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 4.3597 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 4.3671 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 1.8182 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 2.0150 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 1.4972 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -0.7191 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 -0.8429 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 -3.6329 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -4.2592 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -6.0017 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -5.5437 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -3.6776 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 -4.5120 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -6.5892 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 -5.3075 -2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -6.8713 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 -6.8498 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 -4.6913 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 -5.9989 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 -3.9348 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -5.0412 -4.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -3.6959 -3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -1.7885 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -1.7111 -4.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -2.8441 -6.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 -2.1351 -4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -0.8264 -3.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 0.0095 -5.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 0.0002 -7.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -2.1422 -5.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4749 -0.8368 -5.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1918 -1.7582 -8.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 -2.9401 -7.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7129 -3.9588 -5.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2043 -4.0736 -7.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4818 -1.8677 -7.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1011 -1.9567 -5.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3843 -4.3314 -7.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2126 -4.0091 -5.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3547 -3.0165 -6.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 2.2885 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 0.8375 3.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 1.6968 4.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 3.6609 4.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 4.1425 7.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 3.3181 7.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 5.9083 4.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 5.6928 7.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 6.0493 7.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 8.0689 5.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 5.8582 4.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 6.1551 6.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 3.5413 4.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 3.1555 7.1024 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 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 1 0 19 20 1 0 20 21 2 0 20 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 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 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 23 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 62 53 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 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 23 99 1 6 24100 1 0 24101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 6 36117 1 0 37118 1 6 38119 1 0 39120 1 0 39121 1 0 40122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 51137 1 0 53138 1 6 54139 1 1 55140 1 0 56141 1 6 57142 1 0 58143 1 1 59144 1 0 60145 1 6 61146 1 0 62147 1 6 63148 1 0 M END