HMDB0263111 RDKit 3D PA(18:2(9Z,11E)+=O(13)/14:1(9Z)) 106105 0 0 0 0 0 0 0 0999 V2000 -14.2413 0.1616 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7834 -0.1001 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2850 -1.1346 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7983 -1.4225 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5651 -1.9419 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7916 -1.3239 -2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0482 -0.0645 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5448 -0.2906 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7486 0.9604 -1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9105 1.5583 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4676 0.5681 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 1.1502 1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8696 2.4068 2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 2.1914 2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 3.1126 2.2569 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8623 1.0077 1.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 0.7338 1.5256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0850 0.2431 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 0.0282 0.2371 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -0.4106 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 -0.6487 -1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -0.5951 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 0.6545 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 0.5573 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 0.3476 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5757 0.2683 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 0.0451 2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4558 -0.0147 2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9299 1.2722 1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7034 1.4651 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1765 0.3283 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9740 0.5763 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4744 -0.5275 -1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 -1.7127 -1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3520 -0.2547 -2.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7659 -0.5956 -2.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1985 0.2367 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6011 -0.1094 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6292 0.1065 -1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 -0.3871 2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 -1.4646 2.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 -2.8240 3.0371 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.0720 -2.4087 4.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -3.5175 2.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 -3.9841 2.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7058 -0.6107 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3636 1.1912 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7901 0.1793 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6149 -0.4984 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2148 0.8338 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3517 -0.7203 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8985 -2.0361 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2802 -0.4932 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5453 -2.2491 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0548 -2.8801 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6730 -1.7853 -3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2762 0.4938 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3438 0.6001 -2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2572 -1.1037 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3656 -0.6177 -3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1478 1.7094 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6847 0.8071 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9560 1.8289 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2828 2.4829 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1754 -0.3081 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4797 0.1598 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7172 1.2491 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2101 0.3829 2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0551 2.6505 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2330 3.2702 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 1.5977 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 1.0251 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 -0.6737 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -0.6785 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -1.5044 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 0.8877 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 1.5453 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 1.4780 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 -0.2912 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -0.6688 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 1.1182 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 1.2035 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 -0.6298 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6116 0.9011 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 -0.8790 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7565 -0.8925 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7765 -0.2085 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6096 2.1612 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0050 2.4976 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9254 -0.6931 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2173 1.6006 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0646 -0.9105 -3.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2520 0.8088 -3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4224 -0.3869 -3.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8420 -1.6652 -2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1197 1.3130 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5478 0.0690 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5653 -1.1743 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8223 0.4829 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4056 0.8034 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1736 0.5519 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0784 -0.8989 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 -0.1255 3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 -0.6561 2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -2.8650 3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -3.6187 1.9451 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 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 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 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 17 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 17 71 1 1 18 72 1 0 18 73 1 0 22 74 1 0 22 75 1 0 23 76 1 0 23 77 1 0 24 78 1 0 24 79 1 0 25 80 1 0 25 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 30 89 1 0 31 90 1 0 32 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 44105 1 0 45106 1 0 M END