HMDB0108739 RDKit 3D TG(18:0/17:0/17:0) 167166 0 0 0 0 0 0 0 0999 V2000 4.1939 3.5701 -3.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 5.0257 -3.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 5.1503 -2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 4.4415 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 4.8829 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 6.3199 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 6.7598 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 5.9910 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 6.4328 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 5.7650 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 4.4529 1.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 3.1835 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 2.8427 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 1.4435 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 1.0915 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 1.1505 -1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 0.8045 -3.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0997 -0.5890 -3.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 -1.4224 -2.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 -1.0145 -4.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -2.2355 -4.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 -2.9570 -3.4893 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6995 -2.6061 -3.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -1.6634 -2.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -0.3327 -2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 0.2828 -3.1617 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 0.4336 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 0.8663 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9075 1.6687 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6587 0.8065 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 1.6177 2.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 0.8591 4.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6367 -0.3611 4.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5188 -1.1569 5.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 -1.7199 5.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 -2.7107 4.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 -2.3048 3.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -3.4593 3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 -3.9972 3.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 -3.0343 4.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -3.8355 4.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 -2.9747 5.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -3.3253 -2.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -4.6243 -1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 -5.5265 -2.8776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -5.1073 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -5.0924 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 -5.7104 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -5.7234 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 -4.3155 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8611 -4.3184 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 -4.8213 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 -4.1644 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 -3.6928 -2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9734 -2.5688 -2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7513 -1.3512 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 -0.8666 -3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4681 0.3315 -2.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6603 1.5175 -2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7597 2.0687 -3.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 2.5110 -4.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 3.4636 -3.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9473 2.9388 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 3.1648 -4.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4323 5.4978 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 5.4966 -4.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 4.6308 -3.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 6.1976 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 4.4988 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 3.3658 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 4.2565 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 4.6621 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 6.4734 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 7.0070 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 7.8409 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 6.7033 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 6.3900 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 4.9539 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 7.5349 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 6.5249 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 5.8332 3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 6.4801 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 4.4914 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 4.3089 2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 3.1160 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 2.2923 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 3.4953 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 2.7552 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 1.4856 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 0.6810 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.0588 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 1.7658 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 2.1933 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 0.5191 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 1.5621 -3.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 0.8973 -3.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -2.9710 -4.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 -2.1133 -5.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -4.0183 -4.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 -2.3500 -4.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -3.5361 -2.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 1.2565 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -0.3078 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1694 -0.0568 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 1.4500 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 2.0467 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 2.5103 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2118 -0.1303 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5711 0.5741 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 1.8417 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 2.5838 2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 1.5695 4.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 0.6148 4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7236 0.0698 4.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6439 -0.9002 3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2441 -2.0392 5.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -0.5897 6.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 -0.9349 6.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 -2.2893 6.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 -3.2104 5.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -3.5629 4.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 -1.4836 3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 -1.9964 2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 -3.0592 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -4.2899 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -4.5483 4.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -4.8162 3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -2.1526 4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -2.7063 3.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -4.2574 5.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -4.6365 4.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -2.5493 4.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 -3.6043 5.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -2.1616 6.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 -6.1036 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 -4.4260 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 -4.0570 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 -5.7308 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9612 -6.7683 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 -5.1415 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 -6.3194 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -6.2349 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 -4.0196 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 -3.6562 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2305 -4.7718 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1789 -3.2256 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7266 -4.9490 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4352 -5.9565 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5708 -3.2568 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6644 -4.8061 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3914 -3.4233 -3.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 -4.5380 -3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -2.2066 -3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -2.7305 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 -0.5765 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3233 -1.5874 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 -0.5827 -3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3352 -1.6655 -3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0553 0.6583 -3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1809 0.0447 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 2.3308 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1028 1.3295 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 2.9745 -2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 1.3054 -3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5658 2.8948 -4.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8057 1.6611 -5.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 3.3741 -5.0091 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 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 1 0 41 42 1 0 22 43 1 0 43 44 1 0 44 45 2 0 44 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 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 21 97 1 0 21 98 1 0 22 99 1 6 23100 1 0 23101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 42134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END