HMDB0112400 RDKit 3D PS(18:1(11Z)/22:0) 146145 0 0 0 0 0 0 0 0999 V2000 9.1179 -0.8817 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4260 -2.0379 -1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 -3.0617 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4983 -4.2507 -2.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4939 -5.3234 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 -5.0623 -2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -4.0248 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 -2.9458 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 -2.7301 -3.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5785 -1.5672 -4.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1712 -0.2156 -3.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 0.3249 -2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 1.7856 -2.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 2.3245 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 3.7477 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 4.2883 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 5.7145 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 5.6905 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 5.8305 -1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 5.5240 0.9097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 5.4906 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 5.2643 1.5140 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0391 6.4747 2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 6.3808 3.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 7.7432 4.4113 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.6776 7.7048 5.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 9.1886 3.5611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 7.6875 5.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 6.7291 5.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 6.6470 5.9724 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2793 5.6465 5.4523 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 7.9406 6.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 8.9831 6.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3937 8.0260 5.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 4.0828 2.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 2.8432 1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 2.9196 1.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 1.6537 2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 0.3599 2.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 0.0089 2.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 0.7025 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1436 -0.0051 2.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 0.6310 2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3421 0.5466 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2541 -0.8954 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2086 -0.9761 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 -2.4226 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0396 -2.5868 -3.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8486 -1.8845 -3.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 -2.3527 -3.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 -3.8074 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 -4.1273 -3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 -5.5858 -3.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 -5.9753 -2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 -5.7213 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 -6.1048 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 -7.5609 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 -7.8225 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0080 -0.8418 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3951 0.1013 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6264 -0.9669 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3401 -2.5335 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 -1.7301 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4161 -3.3322 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 -2.5382 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4657 -3.8942 -3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5240 -4.6976 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -6.2631 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -5.6592 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5300 -6.0428 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 -4.9309 -3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 -4.0946 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 -2.2526 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -2.5013 -3.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -3.6459 -4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5722 -1.6677 -5.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7006 -1.6531 -3.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 0.4931 -4.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 0.0445 -4.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 0.4145 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 -0.2048 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 2.4358 -2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 1.8052 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 1.7008 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9073 2.2588 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 3.7685 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 4.4041 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 4.3126 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 3.6376 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 6.1146 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 6.3260 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 6.4945 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 4.7476 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 5.1616 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 6.7577 2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 7.3390 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 9.2760 2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4679 6.9175 4.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 5.7640 5.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 6.3315 6.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3277 5.6424 4.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2213 5.6534 5.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6457 8.8799 5.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 1.9316 3.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 1.5655 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 0.0687 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 -0.4289 2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 -1.0958 2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 -0.0464 3.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 1.7430 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 0.7114 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 -1.0879 2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 0.2571 3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2724 0.0803 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4181 1.6696 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5522 1.1160 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3350 0.9537 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 -1.2923 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1019 -1.4927 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4031 -0.3564 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1578 -0.5597 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2536 -2.9095 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0164 -2.9453 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9440 -2.1171 -3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 -3.6493 -3.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 -0.8039 -3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 -2.0864 -5.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -2.1344 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 -1.7541 -3.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 -4.4631 -3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -4.0114 -4.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 -3.9163 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -3.4457 -3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 -6.1672 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -5.8071 -4.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -7.0547 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 -5.4290 -3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 -4.6520 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -6.3671 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 -5.8370 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -5.4843 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 -7.7758 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -8.1568 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 -7.5674 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -8.8983 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 -7.2194 -0.8553 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 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 22 35 1 0 35 36 1 0 36 37 2 0 36 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 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 8 73 1 0 9 74 1 0 9 75 1 0 10 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 12 81 1 0 13 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 21 92 1 0 21 93 1 0 22 94 1 6 23 95 1 0 23 96 1 0 27 97 1 0 29 98 1 0 29 99 1 0 30100 1 1 31101 1 0 31102 1 0 34103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 50128 1 0 50129 1 0 51130 1 0 51131 1 0 52132 1 0 52133 1 0 53134 1 0 53135 1 0 54136 1 0 54137 1 0 55138 1 0 55139 1 0 56140 1 0 56141 1 0 57142 1 0 57143 1 0 58144 1 0 58145 1 0 58146 1 0 M END