HMDB0115127 RDKit 3D PA(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)) 119118 0 0 0 0 0 0 0 0999 V2000 16.6051 2.9864 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4499 3.6434 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1675 2.9167 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3068 1.4845 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0122 0.7301 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8902 1.3693 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8586 1.8808 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6343 1.9149 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4659 1.2482 2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5913 0.5410 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5172 0.1867 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2963 0.7432 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 0.0348 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 -1.4093 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 -2.2705 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 -2.1720 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 -0.8817 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -0.8081 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -0.1776 -0.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 -1.4531 0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -1.3337 -0.0757 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3705 -1.0620 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3926 -0.9387 -0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 0.0885 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 0.9321 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 0.3478 -2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 0.9713 -1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 0.0604 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 -1.2191 -1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8555 -1.6957 -1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 -0.9746 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8453 -0.7124 -2.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9985 -1.2117 -2.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8036 -2.1009 -2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4461 -2.6628 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0625 -2.5313 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2741 -1.7509 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0180 -0.6583 1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2708 0.1735 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1061 1.2514 2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4135 1.9998 2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8167 2.6393 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7738 3.6444 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6471 4.7046 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 -2.7647 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 -3.0785 -1.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -4.6248 -2.0465 P 0 0 0 0 0 5 0 0 0 0 0 0 2.2427 -4.6170 -3.4873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -5.1476 -1.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -5.7293 -1.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9901 2.1561 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2710 2.6038 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4387 3.7087 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5541 3.5936 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3268 4.7240 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3160 3.3910 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9153 2.9923 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4255 1.4933 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1595 1.0080 0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9542 0.5949 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0957 -0.3105 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8764 1.4426 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0936 2.3803 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5145 1.5228 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5953 2.9995 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2584 1.3389 3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7297 0.1094 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3518 0.2991 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4072 -0.9688 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1978 1.8370 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 0.6004 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3572 -1.5998 -2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5222 -1.8348 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 -2.0679 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 -3.3626 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -3.0532 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 -2.3161 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -0.8527 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 0.0236 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 -0.7119 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -0.1975 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -1.9490 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -0.5968 -2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 1.0401 -3.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 1.8944 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1978 1.2832 -2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1121 0.5793 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -0.1956 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 -1.8733 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9795 -2.6754 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8018 0.1106 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6016 -1.3187 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3375 -0.0203 -3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3975 -0.8686 -3.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1678 -2.9989 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8257 -1.5904 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5502 -3.3372 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6642 -3.0313 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8043 -1.3859 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0188 -2.4575 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7427 -1.1584 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1659 -0.0126 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0868 -0.5357 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5203 0.6187 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2875 1.9359 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8821 0.7922 3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1977 1.2595 3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3387 2.7880 3.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7714 3.2026 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0244 1.9596 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8000 3.1711 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1505 4.1509 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6149 4.7567 2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8223 4.3879 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4319 5.6874 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 -2.8345 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -3.4388 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 -4.8039 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 -6.5853 -1.0432 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 2 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 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 2 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 21 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 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 21 80 1 6 22 81 1 0 22 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 49118 1 0 50119 1 0 M END