HMDB0063476 RDKit 3D TG(20:0/20:0/i-13:0) 170169 0 0 0 0 0 0 0 0999 V2000 0.4372 -4.5471 6.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 -5.3348 6.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 -4.9872 7.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -3.5494 8.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -3.1336 7.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -3.9608 7.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9198 -3.4414 6.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1905 -4.2376 6.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2953 -3.7255 6.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9021 -3.8334 4.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6113 -5.2295 4.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2198 -5.1001 2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9067 -6.4229 2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 -6.3195 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -5.5283 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 -5.3544 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 -4.5741 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 -3.1971 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0991 -2.3658 -1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0595 -1.0297 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9154 -0.1248 -1.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2387 -0.6955 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 0.3519 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4851 1.6146 -0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1376 2.5205 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7049 3.7875 0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2332 4.7038 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 4.4749 2.8975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 6.0894 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 6.7679 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 5.9935 2.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 6.6293 3.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 5.8835 3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 5.8643 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 5.1317 2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 5.2063 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 4.6166 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 4.7526 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 4.1726 -2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 6.1863 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2639 1.4451 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 2.0033 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 2.7002 -2.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 1.7154 -2.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 2.4526 -3.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 2.2105 -4.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 0.7862 -4.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 0.7082 -5.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 -0.6923 -6.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -0.8457 -6.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -0.0150 -8.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -0.1537 -8.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 0.1599 -8.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 1.5261 -7.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1041 1.7607 -7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 0.8120 -5.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8705 1.1388 -5.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3254 0.2433 -4.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4152 0.2883 -3.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9830 -0.6484 -2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1426 -0.6475 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7767 -1.5951 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -3.5040 6.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -5.0220 6.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -4.6494 4.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -6.4130 6.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -5.1707 5.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 -5.6180 8.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 -5.2030 8.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 -2.8653 8.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 -3.4706 9.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -3.1603 6.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 -2.0822 7.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 -3.8522 8.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 -5.0233 7.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 -3.6419 5.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 -2.3532 6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5183 -4.0133 8.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 -5.2922 6.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4294 -2.6493 6.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2603 -4.2297 6.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 -3.4883 4.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1056 -3.1333 4.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8262 -5.7482 4.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5101 -5.8786 4.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0699 -4.5877 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 -4.4067 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 -6.9044 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7935 -7.0869 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 -7.3822 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3760 -5.9465 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 -6.1551 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 -4.5727 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 -4.7131 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -6.2984 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8980 -5.1162 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 -4.5055 -2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1017 -2.6776 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2631 -3.2322 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7156 -2.1539 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1019 -2.7993 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9564 0.6279 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 0.0284 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1923 2.1502 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1160 2.5894 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 2.0050 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 6.6569 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 6.0280 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 7.7789 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 6.8709 3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 4.9243 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 6.0282 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 6.5934 4.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 7.6850 3.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 4.8745 4.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 6.4108 4.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6686 5.4137 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 6.9088 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 5.6532 3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 4.0720 2.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 6.2520 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 4.6005 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 3.5415 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 5.1917 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 4.1795 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 3.9735 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 3.2692 -2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 4.9597 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 6.3320 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 6.9176 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 6.4621 -2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 0.6212 -2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 2.0808 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 3.5675 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 2.2442 -4.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 2.4720 -3.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 2.8677 -5.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 0.5004 -5.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 0.0837 -4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 1.1122 -5.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 1.3350 -6.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -1.1102 -6.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 -1.3058 -5.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 -0.6644 -6.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -1.9139 -7.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 -0.3353 -8.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8336 1.0668 -7.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 -1.2358 -9.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 0.4141 -9.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -0.6652 -7.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 0.0649 -8.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6427 2.2435 -8.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 1.8299 -6.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1979 2.8109 -6.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8754 1.7026 -7.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7919 0.9769 -5.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4453 -0.2131 -6.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9565 2.1818 -5.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 1.0013 -6.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4734 -0.7886 -4.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3287 0.5956 -3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4299 1.3080 -2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 0.0668 -3.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0057 -0.3399 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0490 -1.7034 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1113 0.3421 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1019 -0.9785 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3774 -2.6088 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8705 -1.6387 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5689 -1.2952 1.2499 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 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 38 40 1 0 24 41 1 0 41 42 1 0 42 43 2 0 42 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 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 23102 1 0 23103 1 0 24104 1 6 25105 1 0 25106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 39126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 40131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END