HMDB0072116 RDKit 3D TG(10:0/a-13:0/i-12:0)[rac] 116115 0 0 0 0 0 0 0 0999 V2000 -6.6220 -3.3379 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1153 -4.0520 -2.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 -3.3386 -3.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3026 -1.9207 -4.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0671 -1.2392 -4.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 0.1447 -5.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 0.9925 -5.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 0.6839 -6.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 -0.5177 -7.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -0.6239 -6.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -1.3893 -5.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.0663 -6.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 0.2013 -5.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 0.9047 -4.3590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4873 0.5615 -3.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 -0.6111 -2.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 -0.9841 -1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -0.1864 -1.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 -2.2892 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -2.3164 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 -3.5344 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 -3.7234 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 -2.5340 2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -2.7334 3.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -3.9171 4.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -3.8094 5.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 -2.5779 6.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -2.6484 7.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -2.4168 6.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 1.0037 -3.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 2.1850 -3.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 3.2455 -3.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 2.3173 -2.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 3.7473 -2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 3.9857 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 5.3815 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 5.7799 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 4.9176 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 5.2137 2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 5.0204 2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 5.3355 3.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 6.7527 4.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 5.0632 3.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 3.5995 3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8774 -2.6525 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5269 -2.7407 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 -4.0829 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8012 -5.0951 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9134 -4.0900 -3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5956 -3.8928 -4.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 -3.2547 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1410 -1.9085 -4.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 -1.3936 -3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 -1.8839 -5.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 -1.1944 -3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9010 0.6094 -4.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4143 0.1229 -5.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 2.0283 -5.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 1.2731 -4.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 0.7216 -7.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 1.5948 -7.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -0.3366 -8.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 -1.4854 -7.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 0.8294 -6.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -0.7854 -5.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 2.0044 -4.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 1.4612 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 0.7204 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 -3.1527 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 -2.3896 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 -2.3055 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -1.3672 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 -3.4225 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 -4.4190 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8902 -3.8703 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 -4.6362 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 -1.5915 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -2.4100 3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 -1.8098 4.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -2.9564 2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 -4.8303 3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 -4.0259 5.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 -4.6890 5.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -3.8348 4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 -1.6530 5.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -3.5981 6.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0364 -2.4661 8.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -1.8287 6.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -2.9298 6.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -2.6937 7.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -1.3240 6.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 2.1980 -3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 1.6015 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 3.9215 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 4.4735 -3.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 3.7137 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 3.2882 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 5.4561 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 6.0833 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 5.7431 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 6.8665 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 5.0564 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3941 3.8459 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 4.5013 3.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 6.2330 3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 5.6768 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 3.9761 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 4.6779 4.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 6.8324 4.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 7.4318 3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 7.1048 4.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 5.2683 4.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5306 5.6830 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 2.9742 3.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 3.2413 3.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 3.4776 2.0945 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 2 0 10 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 2 0 17 19 1 0 19 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 1 0 26 27 1 0 27 28 1 0 27 29 1 0 14 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 41 43 1 0 43 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 13 64 1 0 13 65 1 0 14 66 1 6 15 67 1 0 15 68 1 0 19 69 1 0 19 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 29 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 42109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 M END