HMDB0012104 RDKit 3D SM(d18:1/22:1(13Z)) 143142 0 0 0 0 0 0 0 0999 V2000 -1.5231 -3.0368 3.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 -2.6162 2.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 -2.8613 3.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 -2.4195 3.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -2.6561 4.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 -2.2340 4.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 -2.8235 3.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 -4.3230 3.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5893 -4.7242 2.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 -5.5070 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 -6.1706 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 -7.6521 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 -8.4483 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 -8.5279 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -7.3881 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -6.5780 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -5.4965 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -4.4943 -1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -3.6784 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 -2.8129 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -1.7740 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 -0.9505 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -1.4274 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 0.3434 -1.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 1.1285 -1.2633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3338 1.9984 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 2.7215 0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 3.6625 1.6696 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.5293 5.1592 1.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 3.2760 2.7997 O 0 0 0 0 0 1 0 0 0 0 0 0 0.1264 3.4948 2.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 3.0943 3.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 2.9279 4.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 2.5157 5.8988 N 0 0 0 0 0 4 0 0 0 0 0 0 1.0915 3.6050 6.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 1.8936 6.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 1.5146 6.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 1.9003 -2.3774 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2813 2.7482 -1.8428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 0.9466 -3.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 1.2766 -4.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 0.2543 -5.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8795 0.7870 -5.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 2.0369 -6.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3096 2.5778 -6.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8345 3.1679 -5.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3867 4.4904 -4.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9371 4.7651 -4.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 6.2064 -3.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 6.4913 -3.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 7.8533 -3.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 8.2220 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 7.2948 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 7.7623 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -2.9298 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -2.2565 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 -4.0418 3.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -1.5322 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 -3.1236 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -2.2644 4.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 -3.9281 4.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -3.0272 2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 -1.3712 3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -3.7008 5.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -2.0182 5.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 -2.2721 5.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 -1.1125 4.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 -2.6004 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 -2.3981 3.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -4.6186 4.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -4.7650 3.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6033 -4.2755 3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 -5.7110 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -5.9376 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -5.7919 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4811 -7.9257 2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 -8.0466 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 -8.1028 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 -9.5186 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9645 -9.2649 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 -9.1457 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -7.8787 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -6.8037 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -7.2402 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -6.1726 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -6.0218 -2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -5.0324 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 -4.9819 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -3.8556 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 -3.0044 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 -4.3232 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -2.2965 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -3.4008 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.1877 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -2.2871 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 0.7351 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 0.4384 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 1.3832 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 2.7154 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 2.1062 3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 3.8186 4.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 2.2054 4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 3.9242 4.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 4.0678 6.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 4.3703 6.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 3.2067 7.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 0.9367 5.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 2.5482 5.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 1.5957 7.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 1.5937 5.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 0.5027 6.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 1.5931 7.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 2.5130 -2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 3.4668 -2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -0.0640 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 2.2552 -4.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 -0.6760 -4.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 -0.0027 -6.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 0.0006 -5.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2714 0.9513 -4.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 1.7555 -7.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 2.7384 -5.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3075 3.2958 -7.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9536 1.6979 -6.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9761 3.1442 -5.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5990 2.4488 -4.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8248 4.6076 -3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9207 5.3417 -5.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 4.8308 -5.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 4.0974 -3.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 6.9271 -4.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 6.3125 -2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 6.3155 -4.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 5.7479 -3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 8.6616 -4.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 7.9499 -3.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 9.2385 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 8.1963 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 7.4544 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 6.2481 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 7.2239 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 8.8535 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 7.6896 1.2795 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 2 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 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 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 25 38 1 0 38 39 1 0 38 40 1 0 40 41 2 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 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 24 96 1 0 25 97 1 1 26 98 1 0 26 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 35104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 37112 1 0 38113 1 6 39114 1 0 40115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 52137 1 0 52138 1 0 53139 1 0 53140 1 0 54141 1 0 54142 1 0 54143 1 0 M CHG 2 30 -1 34 1 M END