HMDB0102866 RDKit 3D TG(15:0/20:0/a-25:0)[rac] 191190 0 0 0 0 0 0 0 0999 V2000 -4.5631 -0.3891 2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7891 -0.2815 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 -1.6837 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2372 -2.3257 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5990 -1.8186 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 -1.8041 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7455 -0.9260 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9041 0.5146 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3670 1.4753 -2.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 1.2709 -2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3716 2.2348 -3.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5197 3.6740 -3.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8266 3.9174 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 3.6523 -1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 4.4863 -2.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6547 5.9686 -2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 6.3192 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 5.9141 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 6.2891 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 5.9475 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 6.4092 2.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 5.1799 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 4.9427 1.1558 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2044 3.4626 1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 2.6428 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 2.4142 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 2.9487 -0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 1.5288 -1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6522 1.4934 -2.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 0.6457 -3.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 0.6509 -3.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 -0.1812 -5.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 -1.6343 -4.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 -2.2432 -3.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 -3.6847 -3.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -4.5916 -4.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -6.0194 -4.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 -6.9243 -3.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 -6.8436 -2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 -6.9422 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 -5.9231 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 5.4703 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 5.3177 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6102 5.6501 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5626 6.0985 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9194 5.5547 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 4.2440 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8207 3.1987 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 1.9010 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8434 0.8928 2.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6054 -0.4073 2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9728 -1.0763 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6699 -1.4486 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 -2.0650 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1974 -2.6274 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 -1.7820 -2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -1.2822 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 -2.4479 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -2.0039 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 -3.2864 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 -3.0706 2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -2.1536 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -2.0519 2.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.5872 4.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.2748 3.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 0.2500 5.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 1.6103 4.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 0.4504 6.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -0.7083 7.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 -1.3254 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5264 -0.3638 2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 0.4568 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5962 0.4186 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 0.0586 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1463 -2.2735 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 -1.7874 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0557 -2.3615 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2598 -3.4269 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2478 -2.3668 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5842 -0.7267 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3090 -2.8936 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3623 -1.6043 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3690 -1.1000 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6966 -1.1460 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0339 0.6864 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5636 0.7199 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9588 1.3541 -3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5438 2.5070 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7917 0.2318 -2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2928 1.2841 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 1.9804 -3.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9548 2.1406 -4.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5752 3.9130 -3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 4.2951 -3.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 5.0194 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 3.4049 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 3.7808 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 2.5839 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 4.3235 -3.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 4.1507 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 6.5151 -3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 6.2783 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 5.8537 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 7.4153 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 6.5671 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 4.8748 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 5.7909 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 7.3893 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 5.4461 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 3.2055 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1777 3.3811 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 2.0119 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 0.5204 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 2.5339 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 1.1806 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 -0.3804 -3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 1.0945 -4.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 1.7080 -4.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 0.3612 -3.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.2248 -6.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -0.2149 -5.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -1.6403 -4.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -2.2027 -5.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -1.6220 -2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -2.2787 -4.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -3.7015 -3.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 -3.9830 -2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 -4.5559 -5.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -4.1735 -5.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -6.4889 -5.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 -6.0864 -4.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 -8.0189 -3.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 -7.0508 -3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 -5.9767 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -7.7440 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 -7.9464 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4963 -6.9796 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -6.0683 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -4.9152 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 -5.8879 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 5.0424 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 6.5589 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 5.8806 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6114 6.3682 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7444 3.8893 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6282 4.2936 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6842 3.5407 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8788 3.0206 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6365 2.0731 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7418 1.5739 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7177 1.3041 3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8419 0.7763 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8945 -1.0898 3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4291 -0.2426 3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3820 -2.0858 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6923 -0.5815 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0764 -0.5361 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1195 -2.1911 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8149 -1.3064 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9024 -2.8904 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8032 -3.1535 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 -3.5512 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 -2.4056 -2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6384 -0.8993 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 -0.7834 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 -0.4934 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 -3.0229 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -3.0963 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 -1.4045 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -1.4108 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 -3.9116 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 -3.7495 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 -2.7651 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -4.0795 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.6115 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -1.1418 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -3.0798 3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 -1.3333 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -1.5134 4.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 -2.3474 4.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -0.3627 3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 0.4452 3.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 -0.4434 5.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 2.2986 4.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.4464 3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 2.0160 5.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 1.2448 6.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 0.9193 7.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -0.6636 6.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 -0.5790 8.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -1.6975 6.8087 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 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 1 0 19 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 1 0 38 39 1 0 39 40 1 0 40 41 1 0 23 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 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 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 23109 1 1 24110 1 0 24111 1 0 28112 1 0 28113 1 0 29114 1 0 29115 1 0 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 48147 1 0 48148 1 0 49149 1 0 49150 1 0 50151 1 0 50152 1 0 51153 1 0 51154 1 0 52155 1 0 52156 1 0 53157 1 0 53158 1 0 54159 1 0 54160 1 0 55161 1 0 55162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 67184 1 0 67185 1 0 67186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END