HMDB0071447 RDKit 3D TG(8:0/21:0/i-19:0) 155154 0 0 0 0 0 0 0 0999 V2000 4.9442 3.9244 -6.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8073 2.7339 -6.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 2.0565 -5.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 0.8581 -4.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 0.2102 -3.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 1.1011 -2.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 0.3414 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 1.1473 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0623 0.3591 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 1.1606 2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 0.2962 3.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 1.0200 4.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 0.1001 5.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -0.3314 5.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 0.8040 6.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 0.2935 6.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 -0.1330 4.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 1.0885 3.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 0.7937 2.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 2.1166 1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 1.8849 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 0.8030 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 2.9741 -0.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9946 2.9809 -1.3809 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4836 2.9775 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 4.0307 -0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4860 4.0458 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0863 3.0996 -1.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2643 5.0709 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4495 4.5323 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2813 5.4853 2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4631 4.9581 3.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1469 4.7929 4.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3332 4.2672 5.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9806 2.9234 5.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 3.9654 -2.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 3.6640 -2.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 4.3288 -3.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 5.3867 -4.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 3.9297 -3.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 2.4804 -3.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 2.0194 -2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 0.5452 -1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.2676 -2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -1.7479 -2.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -2.3237 -3.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 -3.8316 -2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -4.3061 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -5.8411 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 -6.4263 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 -7.9351 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -8.4865 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 -9.9893 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 -10.6065 -1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -10.1932 -3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -10.6334 -4.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 -11.0071 -3.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 4.8687 -6.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 3.8160 -6.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 4.0718 -7.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 2.0527 -7.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 3.1178 -6.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 1.7753 -5.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2548 2.7890 -4.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0705 1.1434 -4.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 0.1547 -5.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0194 -0.6947 -3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -0.2087 -3.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 1.4167 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7552 2.0187 -2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 -0.1360 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 -0.5145 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0217 2.0521 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 1.4969 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7407 -0.5133 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -0.0940 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 1.5228 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 2.0394 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 0.0649 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -0.6507 3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 1.2388 5.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 1.9814 4.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.7906 5.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 0.5818 6.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -1.0638 6.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -0.8590 4.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 1.1581 7.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 1.6437 5.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 1.0506 6.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -0.5892 6.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -0.9367 4.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 -0.5309 4.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 1.6440 3.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 1.7748 4.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 0.1057 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 0.3480 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.5776 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 2.7650 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 1.9463 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8136 3.1427 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9159 2.0012 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2682 5.1908 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7461 6.0278 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8894 3.5197 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3978 4.4714 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3235 5.5442 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7965 6.4844 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9336 3.9409 3.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1675 5.6025 4.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6334 5.7750 4.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5099 4.0681 3.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3575 4.2296 6.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9429 5.0068 6.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1087 2.6709 7.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9209 2.8688 5.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2496 2.1708 5.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 5.0161 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0157 3.9081 -3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 4.5981 -3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 4.1283 -4.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 1.8793 -4.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 2.3139 -3.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 2.2207 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 2.6129 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.4389 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 0.2284 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -0.0322 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 0.0519 -3.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -2.1904 -3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 -2.0041 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 -2.0846 -4.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -1.9535 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -4.3650 -3.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 -4.1454 -3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 -4.0316 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 -3.9916 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -6.1079 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 -6.1230 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 -6.1565 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -5.9924 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -8.2947 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -8.2741 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 -8.1395 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 -8.0725 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -10.3004 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -10.4171 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -10.4103 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -11.7005 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -9.1218 -3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -10.1274 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -11.7324 -4.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 -10.2600 -5.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -12.0068 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 -11.2456 -4.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -10.5188 -3.0400 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 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 24 36 1 0 36 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 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 55 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 24 99 1 6 25100 1 0 25101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END