HMDB0281456 RDKit 3D PS(18:1(11Z)/LTE4) 145144 0 0 0 0 0 0 0 0999 V2000 3.5089 -4.3729 4.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -4.5749 4.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -4.9000 2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 -4.0330 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -3.6347 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 -4.7718 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -5.0659 2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -4.3704 3.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -3.0589 3.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -1.9466 3.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -1.9905 2.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -0.8390 2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6266 -0.8229 2.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 0.3560 2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5666 0.4476 1.5371 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7370 -0.6338 0.1623 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 -0.5331 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5199 0.7175 -1.9906 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5471 0.3782 -3.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 1.8016 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3887 2.4201 -0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 2.1742 -1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 3.1796 -0.7999 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4323 4.3947 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 4.1666 -2.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 5.2627 -3.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 6.3884 -2.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 5.3586 -4.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3402 5.3881 -3.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 4.1008 -3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 3.1828 -4.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 1.8681 -4.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9718 1.1118 -5.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -0.1408 -5.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 -1.3706 -4.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -2.1180 -5.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -3.3745 -4.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 -3.8800 -4.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -3.3055 -4.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 -3.1605 -3.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -2.1816 -2.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -0.7775 -2.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 -0.1587 -4.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 1.3696 -3.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 2.6278 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 3.6268 0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 3.0056 1.6014 P 0 0 0 0 0 5 0 0 0 0 0 0 1.1656 3.3573 3.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 1.3102 1.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 3.5844 1.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 2.6089 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 3.1623 -0.0741 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5707 2.1303 -0.7551 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 3.6410 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 4.5420 1.8487 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8569 3.0802 1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4675 -0.1697 2.6812 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0712 -1.4675 2.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2162 0.6574 3.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9553 0.2258 5.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4393 0.2298 5.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0372 1.5395 4.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3718 2.5737 4.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4377 1.6568 4.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -3.3047 5.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 -4.9190 5.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -4.8111 4.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3643 -5.3730 4.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3906 -3.6341 4.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7742 -5.1693 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -5.9647 2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -3.0245 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 -4.4379 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 -3.0149 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -2.9159 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 -5.5426 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -6.0858 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -5.0687 4.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 -4.3776 3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 -2.8527 4.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -0.9958 3.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -2.8441 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 0.0586 3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 -1.7521 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 1.2352 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 1.4786 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 -1.3397 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 -0.8446 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4269 1.0627 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 1.2758 -3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -0.3597 -3.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 3.5320 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 5.0243 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 5.0604 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 6.3000 -4.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 4.5449 -5.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 5.7598 -4.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 6.1796 -3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 4.2563 -3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 3.5901 -2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 3.0060 -5.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 3.7209 -5.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 1.3290 -3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 2.0157 -3.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 1.8095 -6.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 0.9258 -6.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 -0.3771 -6.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6617 0.1280 -4.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -2.1141 -4.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 -1.2579 -3.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -1.5405 -6.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 -2.4202 -6.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -3.9711 -4.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 -4.8729 -4.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 -2.4101 -5.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 -4.1325 -5.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 -2.9066 -3.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -4.1701 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 -2.3596 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -2.3514 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -0.1065 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 -0.5160 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -0.1457 -4.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 -0.4921 -4.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 1.7529 -5.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 1.4169 -3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 1.8859 -3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 1.8827 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 2.1687 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 0.9805 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 2.3366 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 1.7002 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 3.9926 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2171 1.1760 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 2.2278 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 2.0666 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5092 -0.1368 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4380 -2.1248 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4018 1.7427 3.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 0.6457 4.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6871 0.8981 6.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6004 -0.7859 5.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9088 -0.1222 6.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7995 -0.5379 4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9325 1.8237 5.5896 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 2 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 23 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 52 54 1 0 54 55 2 0 54 56 1 0 15 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 0 12 83 1 0 13 84 1 0 14 85 1 0 15 86 1 6 17 87 1 0 17 88 1 0 18 89 1 6 19 90 1 0 19 91 1 0 23 92 1 1 24 93 1 0 24 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 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 6 53134 1 0 53135 1 0 56136 1 0 57137 1 6 58138 1 0 59139 1 0 59140 1 0 60141 1 0 60142 1 0 61143 1 0 61144 1 0 64145 1 0 M END