HMDB0069047 RDKit 3D TG(22:0/i-21:0/i-12:0) 176175 0 0 0 0 0 0 0 0999 V2000 5.0540 -3.5986 -4.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -4.0902 -3.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 -5.4768 -2.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 -6.4649 -3.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -7.8727 -3.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -8.4147 -2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 -8.3995 -2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 -8.9885 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -8.9820 -1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 -7.6235 -2.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 -7.6997 -2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 -6.3443 -2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6984 -5.5713 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 -4.2190 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -3.3609 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -1.9778 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 -1.1630 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 0.2580 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 1.1137 1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6555 2.5428 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 3.6039 1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6594 4.9354 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5789 5.4997 0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 5.4656 1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 6.5964 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 6.7431 0.9645 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5688 7.2072 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 7.0099 0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 7.1741 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 7.4667 -1.8782 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 7.0643 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 5.9018 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 4.8064 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 3.8175 -1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 2.7780 -2.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 1.6276 -2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 0.8220 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 -0.4345 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -0.4816 -3.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 -0.0538 -4.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 -1.8998 -3.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 7.2392 2.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 6.4877 3.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 5.2426 3.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 6.9404 4.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 5.6338 5.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 5.0573 5.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 3.7080 6.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 3.0959 6.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 1.6481 7.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 0.8308 5.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -0.5303 6.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.5099 5.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -1.1558 3.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 -0.6161 3.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 -0.3841 2.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 0.4320 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 1.7941 2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 2.4493 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 2.7429 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 3.4317 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 3.9018 -2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 4.5599 -3.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 2.8214 -3.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 -4.2860 -4.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3384 -3.3499 -5.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 -2.6074 -4.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 -3.4030 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -4.0867 -3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -5.7058 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 -5.5569 -2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -6.4336 -4.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 -6.1728 -4.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -8.5428 -4.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 -7.9812 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 -9.4413 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 -7.8022 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -7.3402 -2.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -8.9729 -3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -10.0376 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 -8.4220 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 -9.5715 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -9.5195 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -7.0935 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 -7.0009 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -8.2605 -3.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -8.3184 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 -6.5122 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 -5.7798 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -5.5435 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 -6.1316 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 -3.6468 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2882 -4.3378 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 -3.8196 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 -3.3420 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 -1.4556 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8688 -2.0354 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -1.2441 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 -1.5540 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 0.7280 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 0.3683 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 0.8289 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 1.0093 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5992 2.6055 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 2.8323 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 3.5774 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 3.6248 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 6.4213 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5008 7.5121 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 5.6064 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 6.5583 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 8.2723 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 7.6844 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 7.8137 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0921 6.2801 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 5.3876 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 5.2594 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 4.1648 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 3.2858 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 4.3335 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 2.3688 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 3.2483 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 0.9378 -3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 1.9447 -3.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 1.5496 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 0.6695 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -1.1962 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -0.8570 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 0.1131 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 -0.1166 -4.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -0.7750 -5.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 0.9242 -4.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -2.1839 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 -2.6218 -3.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -1.7829 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 7.4106 4.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 7.5471 5.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 4.8804 4.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 5.8390 6.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 5.7313 6.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 5.0623 4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 3.0404 5.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 3.7715 7.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 3.1813 5.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 3.6578 7.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 1.6383 7.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 1.2301 7.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 0.7322 5.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 1.3472 5.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.9452 6.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 -0.4925 6.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 -2.4361 5.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 -1.9253 4.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 -0.4624 3.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -2.0436 3.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 0.2812 4.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -1.4098 4.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 0.1216 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -1.3620 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -0.1480 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 0.5555 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 2.3681 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 1.8517 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 1.7085 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 3.3457 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 3.2847 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 1.7582 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 2.6078 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 4.2005 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 4.6833 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 4.7573 -4.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 3.8744 -3.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 5.5191 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 3.1776 -4.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 2.4385 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 1.9538 -3.4486 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 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 1 0 29 30 2 0 29 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 39 41 1 0 26 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 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 0 20105 1 0 21106 1 0 21107 1 0 25108 1 0 25109 1 0 26110 1 1 27111 1 0 27112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 40130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 41135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END