HMDB0113892 RDKit 3D PE-NMe2(14:0/22:2(13Z,16Z)) 135134 0 0 0 0 0 0 0 0999 V2000 -17.4437 3.8080 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2830 4.1253 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9977 3.8374 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9583 2.3882 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6716 2.1275 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5041 2.4286 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5713 1.5601 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5715 0.1838 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5340 -0.4268 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4829 0.1094 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0940 1.5204 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8058 1.6238 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 0.8470 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3818 1.3221 -2.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 0.7329 -2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 0.6936 -2.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 -0.2134 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 0.0025 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 -0.8489 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 -2.3377 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 -2.6578 -1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -2.2253 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -2.0832 -2.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.9566 -0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 -1.5127 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -0.1871 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 0.4933 0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 0.9229 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 0.6304 -1.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 1.6693 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 1.7764 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 0.5119 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6570 -0.4215 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0505 -0.0259 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2442 0.9869 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7336 1.3362 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3515 1.8964 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8002 2.2248 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9472 3.2348 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2614 4.5302 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7841 5.2147 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0498 6.5343 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -2.5212 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 -2.5756 1.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -3.6994 2.4924 P 0 0 0 0 0 5 0 0 0 0 0 0 5.3814 -3.7176 1.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -3.1075 4.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3113 -5.2147 2.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 -6.1210 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 -7.4874 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -8.4037 0.8507 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -9.7128 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -7.9142 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3605 4.3635 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5967 2.7075 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1217 4.0533 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3219 5.1788 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2940 3.4284 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1705 4.1302 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8988 4.4890 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7821 2.1846 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0644 1.7176 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6635 1.1058 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7247 2.8602 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3777 3.4772 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7598 1.9204 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6126 -0.1795 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5170 -0.3981 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6525 -1.5644 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7729 -0.5656 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8468 2.2455 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8806 1.8489 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8571 1.2495 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4370 2.6725 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7601 -0.2309 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 1.1214 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 2.4593 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3452 1.2539 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 1.2054 -3.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6905 -0.3353 -3.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 1.7340 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 0.4761 -3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 -1.2610 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -0.1143 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.0605 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 1.0625 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 -0.7066 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 -0.5558 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5808 -2.7419 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 -2.8487 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 -3.7560 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 -2.1360 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -1.4311 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 0.4888 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 -0.3123 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5402 1.1994 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 2.6997 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 2.1758 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0869 2.5550 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 -0.1134 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9856 0.7822 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 -1.3411 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1866 -0.8976 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4953 0.2861 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6798 -0.9263 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9537 0.5233 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6932 1.9048 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7256 2.0691 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2395 0.4221 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3488 1.0650 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7979 2.7251 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2762 2.6584 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3566 1.2999 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0305 3.4740 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6148 2.7596 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1555 4.4839 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5416 5.2173 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 5.4415 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6653 4.5671 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1347 6.3313 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6859 7.2868 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7510 6.9662 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 -3.5250 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -2.1701 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -3.1610 4.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -6.2071 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 -5.7410 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -7.8987 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 -7.4546 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -9.7179 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 -10.0842 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -10.3723 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 -7.2503 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 -7.3793 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 -8.7910 -1.1851 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 25 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 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 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 20 89 1 0 20 90 1 0 21 91 1 0 21 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 47125 1 0 49126 1 0 49127 1 0 50128 1 0 50129 1 0 52130 1 0 52131 1 0 52132 1 0 53133 1 0 53134 1 0 53135 1 0 M END