HMDB0008953 RDKit 3D PE(16:1(9Z)/14:0) 113112 0 0 0 0 0 0 0 0999 V2000 14.7594 1.8814 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1741 2.1142 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4271 0.8619 1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3194 0.5335 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3003 1.6466 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1996 1.2900 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4566 0.0644 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1675 0.0980 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 1.2983 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 1.2240 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 0.1318 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 0.2437 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 1.5447 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 1.5777 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 0.4616 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0513 0.5307 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 1.4028 1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -0.3714 -0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -0.3589 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -0.6062 -0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3039 -2.0559 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -2.3010 0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 -3.8641 0.9951 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.5792 -4.7412 0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 -3.8365 2.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -4.5800 1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 -5.6592 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -6.2841 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -7.3900 -0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 -0.5673 -1.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 0.2235 -1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 0.9048 -0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 0.2317 -2.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2269 -0.8985 -2.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 -0.8567 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8156 0.4218 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6553 0.5316 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6718 -0.5463 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6592 -0.6856 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6153 0.3456 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6299 0.8266 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1900 1.6007 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5538 2.9135 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0874 3.6498 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4327 4.9650 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4677 2.6927 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2860 0.9283 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9131 1.8355 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4841 2.9627 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9705 2.2906 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9439 1.1187 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0816 0.0132 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8051 -0.3745 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7348 0.2612 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9072 1.8051 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8208 2.5356 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6105 2.1320 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7814 0.9795 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0129 -0.9029 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7187 -0.8803 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8221 1.3849 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 2.2552 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 2.2021 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6915 1.1868 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4915 0.2326 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7150 -0.8835 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -0.5983 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 0.0887 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 2.4368 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 1.5539 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 1.5182 2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 2.5344 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 0.6121 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -0.4996 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -1.1889 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 0.6298 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 0.0685 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -2.2107 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -2.7806 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 -3.8411 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 -6.3818 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -5.2672 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -6.6295 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -5.5410 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -7.1371 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -8.2138 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 0.0861 -3.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 1.2197 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9083 -0.9510 -3.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6649 -1.8746 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 -0.9610 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7052 -1.7541 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1604 1.3142 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4413 0.4744 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9882 1.5566 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9061 0.3506 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0666 -0.5511 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0543 -1.5315 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1086 -1.1100 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2944 -1.6191 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2101 -0.0548 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0929 1.2834 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4053 1.4736 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2090 -0.0864 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1272 1.8632 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5470 1.0437 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7844 2.7959 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4199 3.4860 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3682 2.9871 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9651 3.7501 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8519 5.4917 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3220 4.8421 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6432 5.6293 2.2188 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 1 0 23 24 2 0 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 20 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 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 19 75 1 0 19 76 1 0 20 77 1 1 21 78 1 0 21 79 1 0 25 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 33 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 45112 1 0 45113 1 0 M END