HMDB0113054 RDKit 3D PE-NMe(16:0/22:2(13Z,16Z)) 138137 0 0 0 0 0 0 0 0999 V2000 0.7887 1.2366 8.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 1.7329 7.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 2.3509 6.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 2.8047 5.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 3.8430 6.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 5.0416 6.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 6.2692 6.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 6.8409 5.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 6.0445 4.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 5.8268 3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 6.3410 2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 5.1384 1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 5.5207 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3587 4.3142 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 3.5330 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 2.3185 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 2.3733 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 3.1994 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 3.0905 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 1.6953 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 1.6067 -3.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 0.1583 -3.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 -0.1198 -4.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 -0.7821 -2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -2.1268 -2.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1104 -2.4984 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -2.0567 -0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1049 -2.1418 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0709 -2.6684 1.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -1.5905 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 -1.7213 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -3.1659 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 -3.2896 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 -2.6384 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 -2.7740 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 -4.1786 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 -4.4081 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 -3.7934 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5141 -2.3417 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9947 -1.9607 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0880 -0.4538 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4880 0.0482 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1062 -0.1883 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3537 0.4680 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -3.0091 -2.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -2.8281 -4.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -3.9264 -4.0254 P 0 0 0 0 0 5 0 0 0 0 0 0 2.4983 -4.8659 -2.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 -3.1027 -3.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -4.8731 -5.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -6.0706 -5.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -7.0389 -6.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 -8.2243 -5.6255 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 -8.9059 -4.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 1.8894 8.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 1.1881 9.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 0.1886 8.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 0.9108 7.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 2.5064 8.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 1.5952 5.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 3.2030 6.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 1.9141 5.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 3.1365 4.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2681 3.3378 7.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 3.9399 5.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 4.8353 7.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 6.9970 6.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 7.4993 4.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8743 7.6654 6.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 5.6028 5.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 5.1999 3.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 6.8210 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 7.0879 2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 4.5298 2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 4.5448 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 6.2425 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 6.0362 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 3.6458 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 4.7099 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 3.2074 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 4.1828 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 1.5440 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 1.8225 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 2.5799 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 1.3025 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 4.2730 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 2.8274 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 3.5136 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 3.7647 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 1.3814 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 0.9353 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 1.9810 -4.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3537 2.2573 -2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3715 -2.3128 -3.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0677 -1.9787 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2907 -3.5746 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 -1.9591 2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 -0.4805 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.2764 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -1.1318 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -3.7460 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 -3.6188 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -2.7482 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -4.3613 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 -3.1896 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -1.5994 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -2.1439 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2663 -2.3032 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -4.8705 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -4.5611 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -4.1908 -2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 -5.5646 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 -4.2873 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 -4.1349 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -2.0173 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -1.7419 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5911 -2.4473 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2765 -2.1948 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7509 -0.2473 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3788 0.0856 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1142 -0.4873 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5064 1.1538 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1335 0.2462 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2369 -1.2837 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7857 -0.2727 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0452 1.0804 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5764 1.1614 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 -2.8403 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 -4.0635 -2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -3.6209 -3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 -6.5144 -4.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -5.8761 -4.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -7.2938 -6.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 -6.6105 -6.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 -8.8838 -6.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -8.8444 -3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 -8.5199 -4.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 -10.0108 -4.9342 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 25 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 25 94 1 0 26 95 1 0 26 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 49130 1 0 51131 1 0 51132 1 0 52133 1 0 52134 1 0 53135 1 0 54136 1 0 54137 1 0 54138 1 0 M END