HMDB0054357 RDKit 3D TG(22:2(13Z,16Z)/15:0/20:5(5Z,8Z,11Z,14Z,17Z)) 168167 0 0 0 0 0 0 0 0999 V2000 1.9827 -3.1148 -9.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 -3.9654 -8.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -3.0557 -7.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -2.8895 -6.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 -3.5930 -6.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -4.4529 -4.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 -4.3230 -3.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 -3.3247 -3.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5069 -2.6444 -2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -1.3777 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -0.3402 -3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 0.6787 -2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 0.9517 -2.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 0.1347 -3.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 -0.2626 -3.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -1.4608 -3.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.6709 -3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -3.3957 -1.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.6206 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 -1.4810 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -0.3361 -0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 -1.5704 -0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -0.7123 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 0.1023 1.4278 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4190 1.3420 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 2.0304 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 2.6014 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 2.4759 0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 3.2890 -1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 4.6713 -1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 5.7449 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 5.7036 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 5.5614 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 5.6188 2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 5.5100 3.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 4.2009 3.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 4.2863 4.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 3.0602 4.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 2.7463 3.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 1.5775 3.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 1.5366 3.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 2.7171 2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4976 2.3958 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 2.4646 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7902 2.8544 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 1.7070 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8339 2.1254 2.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5875 3.3481 2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5718 3.6580 3.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 -0.6036 2.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2314 -0.7544 3.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -0.2240 3.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -1.4635 4.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 -2.2761 5.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 -3.4357 4.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 -3.1753 2.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9806 -4.4958 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2207 -5.2184 2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5118 -4.5139 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6502 -4.3040 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8937 -3.6803 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3557 -2.3597 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6412 -1.1221 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2800 -0.9613 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7190 0.3949 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6400 1.4694 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0804 -2.7796 -10.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -2.2666 -9.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 -3.7643 -10.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -4.5575 -8.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -4.6203 -9.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 -2.4465 -7.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -2.1671 -5.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -4.3271 -6.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -2.9158 -6.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 -5.2494 -4.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -5.0476 -2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 -3.8652 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -2.5599 -4.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 -3.2917 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 -1.1018 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 -0.7687 -4.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 0.1737 -3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 1.3697 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 1.7879 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 0.8662 -4.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -0.6727 -4.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 0.5438 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -1.6377 -2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 -3.3275 -4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -2.3742 -3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -4.2856 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 -3.9156 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -3.3211 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -2.3352 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 0.0502 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3322 -1.1800 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 0.5384 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 2.0270 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 1.1626 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5502 3.3161 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 2.7225 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 4.6596 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 5.0439 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 6.7696 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 5.8919 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 6.7428 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 5.0221 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 4.6494 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 6.4203 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 4.8016 3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 6.5736 2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 6.3699 3.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 5.5792 4.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 3.3665 4.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 3.9367 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 4.5791 5.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 5.1855 4.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 3.3063 5.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 2.1908 5.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 3.6364 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 2.5295 2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5887 0.6500 3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 0.5741 3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7547 3.0909 3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 3.5499 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 2.0987 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 2.2119 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4266 3.6445 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 3.2891 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2222 0.8599 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 1.4309 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5362 1.2877 3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2797 2.2623 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1838 3.1162 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9661 4.2253 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1662 2.7463 3.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9633 3.8328 4.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1872 4.5168 3.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 -2.1795 4.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 -0.7662 5.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5206 -2.6351 6.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3343 -1.5861 4.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9528 -4.2692 4.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 -3.8878 4.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6080 -2.4817 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 -2.7563 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 -5.1435 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 -4.3116 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2312 -6.1642 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1636 -5.5241 3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4837 -3.5186 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3322 -5.1517 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7291 -5.4063 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7175 -3.9356 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7653 -4.4369 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8237 -3.6543 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6144 -2.3097 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4199 -2.2283 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5320 -0.9809 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2398 -0.2124 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3461 -0.9679 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 -1.7645 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6975 0.5664 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8055 0.4163 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3547 1.8059 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0248 2.3537 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2296 1.0841 1.6322 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 2 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 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 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 24 50 1 0 50 51 1 0 51 52 2 0 51 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 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 18 92 1 0 18 93 1 0 19 94 1 0 19 95 1 0 23 96 1 0 23 97 1 0 24 98 1 1 25 99 1 0 25100 1 0 29101 1 0 29102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 34111 1 0 34112 1 0 35113 1 0 35114 1 0 36115 1 0 36116 1 0 37117 1 0 37118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 40123 1 0 41124 1 0 42125 1 0 42126 1 0 43127 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 49139 1 0 53140 1 0 53141 1 0 54142 1 0 54143 1 0 55144 1 0 55145 1 0 56146 1 0 56147 1 0 57148 1 0 57149 1 0 58150 1 0 58151 1 0 59152 1 0 59153 1 0 60154 1 0 60155 1 0 61156 1 0 61157 1 0 62158 1 0 62159 1 0 63160 1 0 63161 1 0 64162 1 0 64163 1 0 65164 1 0 65165 1 0 66166 1 0 66167 1 0 66168 1 0 M END