HMDB0268401 RDKit 3D PA(18:2(10E,12Z)+=O(9)/i-22:0) 132131 0 0 0 0 0 0 0 0999 V2000 -14.0758 -1.2583 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5980 -0.2337 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5064 0.8140 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9536 1.7748 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5224 1.1997 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9992 2.2696 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7821 2.2180 3.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8338 1.1957 2.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5745 1.1969 3.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6212 0.1554 2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0107 -0.7525 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2542 0.2363 3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3030 -0.7908 2.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0149 -0.9173 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 0.1493 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9971 1.4539 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3198 2.4446 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 2.9535 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 1.9405 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 1.7307 1.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 1.1810 -1.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 0.1875 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 -0.2501 -2.5261 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6970 -0.6823 -3.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 -1.7812 -2.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -2.2908 -3.0468 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.5685 -1.1362 -3.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 -3.1532 -1.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4731 -3.2825 -4.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 -1.2499 -2.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 -1.1146 -3.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 0.0178 -3.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -2.2142 -3.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -1.6952 -3.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -0.8559 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 -1.6910 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 -2.9008 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 -2.9243 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 -2.3344 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6225 -0.9060 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 -0.6024 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0428 -0.8675 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4359 0.0123 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8447 -0.2728 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8506 -0.0913 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2641 -0.3743 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6348 0.5766 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6792 2.0048 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6725 2.7131 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1592 2.3129 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0937 1.1605 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3893 0.9277 2.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4709 1.6428 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0355 -1.1243 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0029 -2.2360 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7191 -1.4822 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0993 -0.7326 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6698 0.2073 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3324 0.2483 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0473 1.3342 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6668 2.6309 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0078 2.2426 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8687 0.3556 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4717 0.8551 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7027 3.0729 2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4348 3.0020 3.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0225 0.3534 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2960 1.9791 3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8791 1.2498 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4438 0.0653 4.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5821 -1.8255 3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3105 -0.5215 3.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5069 -1.9285 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0330 -1.0822 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3411 0.2938 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1250 -0.2930 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0841 2.0359 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0580 1.3729 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9865 3.3217 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2242 1.9589 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 3.4864 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 3.7308 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 -0.6925 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 0.5310 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 0.6557 -3.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 0.1692 -3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 -0.8792 -4.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8184 -3.6401 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5739 -3.6686 -4.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -2.7250 -4.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -2.9763 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -1.0888 -4.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -2.5330 -3.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -0.3543 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -0.0590 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 -1.0748 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4601 -1.9594 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -3.5263 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 -3.5949 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -4.0387 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 -2.6204 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 -2.9452 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7892 -2.5708 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 -0.2361 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -0.6321 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4048 -1.3044 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4786 0.4233 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7156 -0.5691 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2405 -1.9140 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2991 1.0755 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7693 -0.1792 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0563 0.3744 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8739 -1.3171 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6576 -0.8637 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7896 0.8976 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1412 -1.3855 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8784 -0.5455 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0469 0.3397 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6912 0.2723 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6486 2.3699 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6540 2.5263 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5851 2.8631 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3150 3.8124 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6287 3.1740 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2681 2.0415 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8322 0.2499 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5528 1.2816 3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5313 -0.1557 3.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3199 1.4335 3.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1377 0.7763 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8303 2.4430 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2940 1.9220 -0.1407 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 51 52 1 0 51 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 7 66 1 0 8 67 1 0 9 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 22 83 1 0 22 84 1 0 23 85 1 6 24 86 1 0 24 87 1 0 28 88 1 0 29 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 48121 1 0 49122 1 0 49123 1 0 50124 1 0 50125 1 0 51126 1 0 52127 1 0 52128 1 0 52129 1 0 53130 1 0 53131 1 0 53132 1 0 M END