HMDB0094840 RDKit 3D TG(12:0/8:0/15:0) 116115 0 0 0 0 0 0 0 0999 V2000 0.4841 2.2064 -9.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 1.4277 -9.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 0.3761 -8.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.3912 -7.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -1.4250 -6.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -2.2313 -6.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -3.2680 -5.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -4.2591 -5.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -5.3072 -4.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -5.0014 -3.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -4.0328 -2.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -3.9781 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -2.9627 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 -2.9406 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -1.9368 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 -1.7559 2.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 -1.2438 1.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -0.2954 2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 0.3249 2.6199 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2318 -0.6581 2.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -1.0416 4.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -1.9645 4.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 -2.4491 4.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 -2.3803 6.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 -1.6862 7.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -1.9023 6.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -1.1727 7.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 0.3324 7.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 0.9513 8.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 2.4313 8.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 2.9964 7.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 4.5175 7.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 5.1009 5.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 4.7177 5.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 0.8636 1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 2.1902 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 3.0427 1.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 2.6247 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9345 2.8600 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 3.3042 -2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 3.5388 -2.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5589 3.9775 -4.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 4.2207 -4.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1027 4.6662 -5.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 2.9189 -10.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 1.4716 -10.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 2.7907 -8.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 2.1603 -8.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 0.9550 -10.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -0.3446 -8.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.8629 -7.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 0.3410 -7.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 -0.7940 -8.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 -2.0892 -7.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 -0.8868 -5.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -2.7506 -6.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 -1.5340 -5.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -2.8277 -4.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 -3.8157 -4.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 -3.7820 -6.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -4.8332 -6.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 -6.2020 -5.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 -5.8383 -4.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 -6.0198 -3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -4.7314 -4.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -4.2914 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -2.9813 -3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 -4.9629 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 -3.7664 -2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 -3.3726 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -1.9472 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -3.9350 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -2.7563 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 0.5206 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -0.8143 3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 1.1538 3.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2566 -0.2584 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -1.6158 2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 -3.4876 6.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 -2.3103 6.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 -2.1220 8.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -0.6143 7.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -1.6277 5.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -2.9877 6.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 -1.4829 8.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -1.3663 7.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 0.6057 7.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 0.7091 6.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 0.5792 9.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 0.6274 8.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 2.9060 9.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 2.6533 8.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 2.6609 6.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 2.7356 6.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 4.6725 7.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 4.8848 7.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 4.6684 5.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 6.1973 5.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 4.6596 6.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 5.4621 4.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 3.7123 4.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 3.5440 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 1.8600 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 3.7022 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 1.9707 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 4.2056 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 2.4906 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 4.3356 -1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0354 2.6040 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 4.9572 -4.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 3.2237 -4.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6153 3.3061 -4.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4236 4.9693 -3.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8789 4.0711 -6.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 4.5492 -6.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 5.7669 -5.9524 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 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 19 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 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 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 18 74 1 0 18 75 1 0 19 76 1 1 20 77 1 0 20 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 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 34101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 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