HMDB0042817 RDKit 3D TG(14:0/20:4(8Z,11Z,14Z,17Z)/24:0) 177176 0 0 0 0 0 0 0 0999 V2000 -2.2555 4.8206 -5.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 4.2255 -6.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 3.7660 -7.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 2.5227 -7.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 1.3954 -7.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 0.8488 -8.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -0.3747 -8.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 -1.3984 -8.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 -2.5145 -7.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -2.9506 -6.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -2.3405 -5.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -3.2378 -4.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -3.5052 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -2.9061 -2.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6874 -1.9665 -1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -1.3508 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -2.2991 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 -1.4436 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -2.0481 2.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -2.3083 3.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -2.2732 3.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 -2.6013 4.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 -2.8182 5.6309 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6906 -4.2352 6.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 -5.2607 5.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1129 -5.5074 4.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 -4.6336 4.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -6.6578 3.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 -6.6014 2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -7.7934 1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -8.0004 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 -8.2023 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -7.1279 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 -7.5659 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -6.4661 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 -6.8959 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1156 -5.8666 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8905 -4.6075 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8965 -3.5206 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6174 -2.2724 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.8604 6.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -0.5348 6.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 0.2536 6.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 -0.3565 5.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 1.7403 6.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 2.3141 5.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 3.7218 5.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 4.8727 5.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 5.3462 4.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 6.6166 4.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 7.2955 3.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 7.7088 2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 8.4606 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 8.0721 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 6.9259 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 5.5271 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 4.8392 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 3.3561 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 3.3717 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 1.9481 1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 1.8403 2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 2.2793 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 1.4735 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 1.9932 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 1.3047 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0377 1.4454 -2.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 0.7260 -3.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 4.8834 -4.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 5.8465 -5.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 4.1454 -5.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 5.1165 -6.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 3.4942 -5.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 4.4674 -8.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 2.2092 -8.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 1.7474 -6.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 0.6754 -6.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 1.5551 -8.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -0.6588 -9.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -1.8824 -9.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 -1.0718 -7.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 -3.0066 -8.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 -3.7935 -6.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 -1.9956 -4.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 -1.3798 -5.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 -3.7413 -5.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -4.1911 -3.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -3.7611 -1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 -2.4355 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 -1.1706 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -2.5081 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -0.9164 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -0.5399 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 -2.6110 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 -3.1674 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 -1.0525 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 -0.5945 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 -1.3543 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 -2.9757 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 -2.7359 5.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 -4.3916 7.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -4.3352 6.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 -7.5992 4.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -6.7322 3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 -5.7159 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 -6.3711 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -8.6929 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -7.8827 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -8.9295 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -7.1917 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -8.3966 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -9.1949 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -6.1749 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -7.0002 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 -7.7490 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 -8.5069 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -5.5337 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 -6.2834 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 -7.8762 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 -7.1381 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1323 -6.2771 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1484 -5.7004 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -4.8233 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -4.1715 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9256 -3.8465 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -3.2395 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 -1.3568 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -2.1915 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 -2.2307 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -2.0704 7.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -2.2874 7.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 2.0871 5.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 2.0628 7.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 2.0931 4.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 1.7122 5.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 3.9042 5.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 3.7399 6.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 4.7700 6.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 5.7554 6.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 5.5226 3.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 4.5881 3.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 7.3316 4.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 6.3851 5.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 8.2708 3.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 6.7837 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 6.9596 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 8.4942 2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 8.6185 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 9.5675 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 9.0007 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 8.2141 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 6.9433 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 7.0941 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 5.4077 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 4.8706 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 5.2248 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 4.7732 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 2.8495 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 2.9372 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 4.0790 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 3.6699 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 1.5811 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 1.3615 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 2.4864 3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 0.8255 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 2.1289 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 3.3342 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 1.6753 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 0.4213 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4544 1.8833 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 3.1058 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0602 1.7303 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 0.2354 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 2.5058 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 0.9869 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 -0.2959 -3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 0.6967 -3.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1984 1.2916 -4.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 1 0 12 13 2 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 23 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 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 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 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 23 99 1 6 24100 1 0 24101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 61164 1 0 62165 1 0 62166 1 0 63167 1 0 63168 1 0 64169 1 0 64170 1 0 65171 1 0 65172 1 0 66173 1 0 66174 1 0 67175 1 0 67176 1 0 67177 1 0 M END