HMDB0268551 RDKit 3D PA(i-24:0/20:3(6,8,11)-OH(5)) 144143 0 0 0 0 0 0 0 0999 V2000 -13.9399 -1.8120 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3024 -0.4598 -2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8680 0.4276 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1131 -0.1760 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7620 0.6328 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0602 1.0354 1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5691 0.0165 2.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5184 -0.9373 2.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1365 -0.4368 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8006 0.7885 2.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5863 1.5160 2.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3067 1.0822 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7850 -0.0428 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3451 -0.1363 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8597 -1.2908 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4109 -1.4775 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 -0.2704 0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7947 -2.6023 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -2.8707 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 -1.7243 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -2.1347 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 -3.3154 0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -1.2128 0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -1.4310 0.3338 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2714 -1.0791 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 0.2556 1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.0171 2.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5563 0.5375 3.4415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 2.4622 2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3852 2.8739 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 2.9500 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 4.0430 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 4.2852 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 3.3689 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0040 2.9688 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 2.0629 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0707 1.8679 -2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 1.3848 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1393 1.1924 -3.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5416 0.9403 -3.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2490 -0.1873 -2.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3310 -0.1438 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1540 -1.3278 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5477 -1.3336 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3319 -2.4599 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7303 -2.5233 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4912 -1.2651 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8009 -0.8383 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7079 -1.6966 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0713 -1.8390 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1993 -3.0023 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -0.8938 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -1.6070 -1.9609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 -1.0999 -3.4907 P 0 0 0 0 0 5 0 0 0 0 0 0 0.0145 0.3395 -3.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -2.0574 -4.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 -1.1027 -3.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8876 -2.0590 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6376 -2.5614 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9957 -1.8937 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3782 0.0520 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0633 -0.5323 -2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1025 1.4234 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0498 0.5854 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8644 -0.1619 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9253 -1.2313 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7598 0.1934 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1364 1.5854 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3549 1.9011 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8732 1.6166 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4979 -0.5602 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2581 0.5497 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4512 -1.6527 3.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7428 -1.6740 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4146 -1.1956 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6534 1.4130 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8471 2.4285 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4033 2.1338 3.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5214 1.9073 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3915 -0.9112 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6972 0.7192 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5550 -2.1238 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3724 -1.5920 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 0.3502 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7831 -2.4291 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3548 -3.5651 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9895 -3.7704 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 -3.2090 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -1.4123 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 -0.8214 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -2.5670 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 -1.1829 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -1.7755 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 2.4637 3.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 3.0346 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 3.8191 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 2.1032 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 3.0759 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 1.9354 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 5.0063 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 4.2141 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 4.7942 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 5.2249 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 2.4589 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 3.8886 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 3.9218 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9788 2.4746 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 1.0217 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 2.2844 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 2.7791 -2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 1.0728 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0590 2.0619 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3884 0.3982 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8880 2.1115 -3.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5549 0.3617 -3.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8578 0.9747 -4.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0753 1.9337 -3.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7814 -1.1898 -3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2922 -0.2974 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3421 -0.2678 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8398 0.7825 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6716 -2.2699 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1639 -1.1816 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9989 -0.3428 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4540 -1.5597 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7815 -3.3948 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2897 -2.2520 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2559 -3.3600 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6284 -2.8501 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4529 -1.4059 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0140 -0.3963 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8112 -0.8150 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2125 0.2028 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9501 -1.0755 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1274 -2.6791 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8113 -2.0149 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2928 -0.8486 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4978 -3.0979 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1063 -3.0296 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6615 -3.8773 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 0.1813 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 -1.2418 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 -1.5084 -5.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 -0.2517 -3.3653 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 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 24 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 13 80 1 0 14 81 1 0 15 82 1 0 16 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 24 91 1 6 25 92 1 0 25 93 1 0 29 94 1 0 29 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 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 50135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 56143 1 0 57144 1 0 M END