HMDB0115545 RDKit 3D PA(20:2(11Z,14Z)/20:2(11Z,14Z)) 129128 0 0 0 0 0 0 0 0999 V2000 -15.6411 -1.8450 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9253 -0.9368 1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9083 -0.0499 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6257 0.7867 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7115 1.7488 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0286 2.6761 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7393 2.7769 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7983 1.9867 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9397 1.2250 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8363 -0.0772 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5361 -0.9432 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6797 -1.8087 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7269 -1.1929 -2.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6427 -0.3872 -1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8433 -1.2959 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7603 -0.4943 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9742 -1.3639 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -2.5208 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 -3.3216 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -2.4340 1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 -2.7451 2.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 -1.2553 1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -0.2465 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -0.5384 1.0836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6760 -1.7414 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 -1.8380 1.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 -3.1991 2.0849 P 0 0 0 0 0 5 0 0 0 0 0 0 1.7347 -4.1956 2.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -2.7439 3.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -3.9033 0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 0.6364 1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 1.3259 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 0.8490 -0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 2.5298 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 2.4448 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 2.2314 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 2.2275 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 1.9987 -2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6319 1.9873 -2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1591 3.3082 -2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6104 3.5424 -2.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5136 2.6787 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1450 2.7005 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8944 1.6993 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8992 0.2796 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2451 -0.3045 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3149 -1.1151 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2359 -1.4874 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6599 -1.0258 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5951 -1.4105 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0112 -0.9490 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9204 -1.3370 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3893 -1.2670 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1992 -2.5977 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9381 -2.4049 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3887 -1.6050 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6591 -0.3700 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4030 0.5393 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2528 -0.7460 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3707 1.4628 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1440 0.1832 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1359 1.2471 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4566 2.3823 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6802 3.3252 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2776 3.5037 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1835 1.4759 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0935 2.7807 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3255 1.7491 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1561 -0.5786 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2732 -0.4620 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1479 -1.6741 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3726 -2.4626 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1177 -2.5739 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3172 -0.4353 -3.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2940 -1.9476 -3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8986 -0.0698 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9743 0.5392 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 -2.0869 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4598 -1.7801 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 0.3490 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1415 -0.0473 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 -0.7683 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7421 -1.8591 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 -2.0585 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 -3.1371 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 -4.1057 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 -3.7934 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 0.1373 2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 0.6309 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -0.6775 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -2.6376 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 -1.7791 2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -2.4223 3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -4.0452 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 2.7241 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 3.4399 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 3.3556 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 1.5467 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 1.2387 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 3.0693 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 1.5014 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9541 3.2682 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 2.8050 -3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 0.9977 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8800 1.1789 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 1.6598 -3.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5989 4.1441 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 3.4202 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9755 3.5271 -3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.6324 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7866 1.7312 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5345 3.2489 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0773 3.7304 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6165 2.0120 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7961 -0.0759 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3909 -0.2104 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6299 -0.1566 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4945 -1.5098 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3116 -2.6257 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9553 -1.2371 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0294 -1.4998 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6716 0.0745 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5494 -2.4713 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2842 -0.8484 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9798 0.1556 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3301 -1.4751 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9732 -1.1915 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7296 -2.3602 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7087 -0.6457 2.7659 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 1 0 27 28 2 0 27 29 1 0 27 30 1 0 24 31 1 0 31 32 1 0 32 33 2 0 32 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 2 0 44 45 1 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 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 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 23 88 1 0 23 89 1 0 24 90 1 6 25 91 1 0 25 92 1 0 29 93 1 0 30 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 51125 1 0 51126 1 0 52127 1 0 52128 1 0 52129 1 0 M END