HMDB0113103 RDKit 3D PE-NMe(18:0/22:2(13Z,16Z)) 144143 0 0 0 0 0 0 0 0999 V2000 19.7277 -5.6484 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1086 -4.3338 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9508 -4.0210 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3050 -2.7184 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1270 -2.3962 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5748 -1.1116 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3441 -0.9152 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3431 -2.0127 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9132 -2.1583 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6595 -2.0016 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5245 -1.6779 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -0.3570 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3209 -0.3836 2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7017 0.9315 2.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5759 1.2416 1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9122 2.5620 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8103 2.8154 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 1.7665 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 2.0710 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 3.3751 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 3.7009 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 2.7464 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 1.5096 -1.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 3.1788 -1.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 2.2796 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 2.2890 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 1.3557 -0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 1.1167 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 1.7794 1.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 0.1779 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5670 -0.4166 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7060 -1.3624 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6873 -2.5417 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9071 -3.3917 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9433 -4.6097 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1570 -5.4437 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4480 -4.6800 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5791 -4.2162 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8639 -3.4649 2.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9482 -2.2437 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2383 -1.4592 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4471 -2.3098 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4838 -2.7683 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5629 -1.8039 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7920 -0.9764 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0828 -0.0630 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 2.7999 -2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 4.0760 -1.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 4.8839 -2.9459 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.1032 4.8380 -4.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3488 4.2963 -3.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 6.5346 -2.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 6.6498 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 8.0937 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 8.2154 0.6858 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 9.6359 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2901 -6.0790 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3522 -5.4396 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9049 -6.3149 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7588 -4.3941 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8999 -3.5628 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2988 -3.9312 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1910 -4.8295 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9974 -1.8594 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8880 -2.8219 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4743 -3.2560 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5558 -2.2338 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2741 -0.2536 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0095 0.0581 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4805 -1.6315 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6444 -2.9508 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6621 -2.4008 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4639 -2.1372 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6878 -1.6978 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7502 -2.4968 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5645 0.4793 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0240 -0.2459 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0824 -0.6427 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5350 -1.1853 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3247 0.9563 3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4650 1.7388 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0334 1.3926 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 0.4234 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3886 2.4688 2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6103 3.3962 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 3.7775 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 2.9972 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 1.6682 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 0.7445 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 2.0997 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 1.1968 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 3.3904 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 4.1622 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 3.6869 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 4.7424 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 1.2648 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 3.2895 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.9030 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5955 -0.5659 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4656 0.7986 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.9748 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 0.3785 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6152 -1.7681 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7048 -0.8543 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6592 -2.2341 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8095 -3.1970 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7786 -2.7720 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8506 -3.7393 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0496 -5.2484 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9409 -4.3336 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1483 -5.7425 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1449 -6.3622 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2676 -5.4005 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4809 -3.8765 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7267 -3.5577 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5958 -5.0795 2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0161 -3.2557 3.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6863 -4.2000 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8027 -2.4827 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1309 -1.5518 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1840 -0.5823 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2730 -1.1731 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4637 -3.2279 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3511 -1.7604 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6369 -3.4825 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3895 -3.4570 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6642 -1.0978 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4142 -2.4037 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6757 -0.3407 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6976 -1.6425 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8799 -0.4149 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2254 0.2598 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4847 0.9364 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 2.8917 -3.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 2.1590 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3267 3.3721 -3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 6.0488 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 6.2139 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 8.6235 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 8.6389 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 7.6875 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0902 9.7312 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 10.0856 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 10.0481 0.6097 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 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 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 25 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 55 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 51136 1 0 53137 1 0 53138 1 0 54139 1 0 54140 1 0 55141 1 0 56142 1 0 56143 1 0 56144 1 0 M END