HMDB0114185 RDKit 3D PE-NMe2(20:0/16:1(9Z)) 137136 0 0 0 0 0 0 0 0999 V2000 -0.6529 6.9475 -1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 5.9875 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 5.9663 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 5.0500 1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 3.6315 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 2.6732 2.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 3.0398 3.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 2.2297 3.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6066 0.8527 2.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 0.4883 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 1.1113 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 1.0106 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 -0.2587 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -1.1646 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 -2.4593 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 -3.2169 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -4.0918 0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -2.9980 1.8111 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -3.7367 2.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -2.7563 3.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 -1.8878 2.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 -0.8609 3.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -0.6564 4.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 0.0245 2.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 1.0908 3.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 2.0472 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3058 1.4124 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 2.4666 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8001 1.8645 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2539 2.8558 -1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 3.4954 -2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 2.7008 -3.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 1.5783 -2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7746 0.9875 -4.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -0.1951 -3.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 -0.7685 -4.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -1.9614 -4.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 -2.5788 -5.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 -1.9147 -5.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -0.5597 -6.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -0.0864 -6.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 1.2947 -7.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -4.5796 3.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 -3.7800 4.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -4.7407 4.9853 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.5312 -4.0089 6.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 -6.2088 5.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 -4.9386 4.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 -5.4311 2.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8537 -5.5550 2.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 -6.0574 0.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1471 -6.1485 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0472 -5.1594 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 7.9200 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 6.5844 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 7.2189 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 6.3123 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 4.9976 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 5.5965 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 6.9910 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 5.0190 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 5.4036 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 3.3351 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 3.6612 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 2.8652 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 1.6428 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 4.0843 3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 2.6284 3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 0.2475 3.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 0.4089 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6700 0.9061 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9599 -0.5944 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9251 0.8503 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 2.2315 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 1.5643 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 1.6846 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -0.7950 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 -0.0028 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 -1.5065 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -0.6180 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -2.9616 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 -2.2199 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 -4.3916 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -2.2020 4.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -3.3240 4.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 0.4926 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -0.5865 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 1.6838 3.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 0.6655 3.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 2.6096 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 2.8141 2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 0.5099 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 1.0999 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 3.0174 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3458 3.2280 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5194 0.8802 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7353 1.7017 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0385 2.4184 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8317 3.6489 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5930 4.1770 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7737 4.2695 -3.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0972 2.2525 -4.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7007 3.3689 -3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 0.6796 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 1.7711 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 0.6701 -4.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 1.7684 -4.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 0.0947 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7082 -0.9555 -3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -1.1313 -5.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 0.0019 -5.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -2.7398 -3.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 -1.6871 -3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -3.6127 -4.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 -2.8782 -6.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 -2.5799 -6.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -1.9244 -4.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 -0.3419 -7.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 0.1565 -5.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 -0.7696 -7.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 -0.0815 -5.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 1.2909 -8.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 1.9931 -6.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 1.7287 -7.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -5.2165 4.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5555 -5.2686 2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 -6.1065 6.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 -6.4790 2.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 -4.8241 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4134 -6.2529 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 -4.5537 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8437 -5.4040 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5722 -7.1754 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1088 -5.9270 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 -4.0968 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3531 -5.2003 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9672 -5.4055 0.2256 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 1 0 7 8 2 0 8 9 1 0 9 10 1 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 2 0 16 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 1 0 29 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 19 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 6 66 1 0 7 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 38114 1 0 38115 1 0 39116 1 0 39117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 42122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 47127 1 0 49128 1 0 49129 1 0 50130 1 0 50131 1 0 52132 1 0 52133 1 0 52134 1 0 53135 1 0 53136 1 0 53137 1 0 M END