HMDB0094988 RDKit 3D TG(12:0/i-12:0/17:0) 134133 0 0 0 0 0 0 0 0999 V2000 3.0437 0.9525 -8.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 0.8120 -8.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 1.5144 -7.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 1.3210 -7.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 2.0249 -5.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 1.8612 -5.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 2.5495 -4.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 2.4462 -4.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5306 2.9585 -4.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 2.5809 -6.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 1.2190 -6.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2164 0.4664 -6.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2021 0.0508 -4.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0961 -0.9145 -4.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1486 -1.2087 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0348 -2.1780 -2.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9945 -2.5143 -1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8090 -3.3925 -0.8006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0988 -1.9108 -0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -2.3066 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 -1.5610 1.8313 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4262 -0.0894 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 0.4055 2.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 1.7224 3.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 2.5304 2.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 2.1498 4.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 3.5999 4.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 4.0378 5.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 3.8821 5.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 4.6918 3.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 4.4932 3.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 5.2506 2.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 4.8275 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 5.5578 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 5.0840 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 3.5963 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 -1.7384 1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 -2.3706 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -2.7665 3.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -2.5646 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 -3.3263 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 -4.7152 2.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 -5.5276 3.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -5.8923 3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 -4.8506 3.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -5.5192 3.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -4.4965 3.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -3.5128 2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8019 -2.5429 2.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 -4.1438 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 1.8180 -7.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 1.0600 -9.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 0.0424 -7.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -0.2375 -8.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 1.2785 -9.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 2.5949 -7.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 1.0131 -6.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 0.2336 -6.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 1.7137 -7.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 3.0678 -5.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 1.4822 -4.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 2.2803 -6.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 0.7738 -5.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 2.1002 -3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 3.6389 -4.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 3.0171 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 1.3967 -3.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3195 4.1157 -5.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4900 3.0219 -4.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0230 3.0236 -7.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7095 3.2553 -6.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 0.6517 -6.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2735 1.3054 -7.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1350 1.0990 -6.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4327 -0.4476 -6.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1578 -0.5392 -4.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2365 0.8303 -4.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 -0.6218 -4.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2714 -1.8874 -5.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9679 -0.2946 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1363 -1.5883 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 -3.1383 -3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 -1.8334 -3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 -3.3845 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 -2.2159 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1421 -2.0172 2.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 0.0276 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 0.4293 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 1.5324 5.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 1.9984 3.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 3.7462 5.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 4.2713 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 3.4997 6.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 5.1239 5.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 2.8376 4.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 4.2610 5.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 4.4006 3.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 5.7793 4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 3.4231 3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 4.8882 4.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 6.3518 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 5.1677 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 3.7316 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 5.1417 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 5.2512 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 6.6334 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 5.6326 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4525 5.2800 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 3.3149 -2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 3.2678 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 3.0615 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 -3.1159 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -1.5753 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -3.4227 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -2.7858 3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -4.7358 3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 -5.2818 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 -6.4540 4.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 -4.9341 4.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -6.6721 4.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -6.5293 2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -4.2244 4.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 -4.1974 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6894 -6.1419 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -6.1170 4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 -5.0491 3.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5374 -3.9110 4.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -2.9018 2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5952 -3.0170 3.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 -2.2484 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4896 -1.6127 3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6795 -4.6641 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6218 -3.3206 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 -4.8081 1.1478 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 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 2 0 24 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 34 35 1 0 35 36 1 0 21 37 1 0 37 38 1 0 38 39 2 0 38 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 48 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 20 84 1 0 20 85 1 0 21 86 1 1 22 87 1 0 22 88 1 0 26 89 1 0 26 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 36111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 M END