HMDB0056041 RDKit 3D DG(18:0/0:0/16:1n7) 112111 0 0 0 0 0 0 0 0999 V2000 14.0164 1.7316 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2533 0.2617 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3666 -0.5035 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5951 -1.9287 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0004 -2.9419 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6110 -3.2009 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -2.4267 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2367 -1.0533 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1203 -0.5433 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9707 -0.1918 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6506 -0.2439 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5572 -1.1087 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 -0.8182 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7455 -0.8195 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 -0.5921 1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 0.7160 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 0.7951 -0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 1.8200 1.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 3.1054 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 3.4316 0.7170 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1844 3.1638 1.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 3.0966 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 1.8157 -0.8448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 1.2220 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 1.8906 0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 -0.1899 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 -0.1998 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 0.7208 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 0.8910 -2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2842 1.4519 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5862 1.5288 -2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7066 2.0773 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0207 1.2631 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4024 -0.1446 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6160 -0.1852 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7654 0.4786 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1835 -0.1209 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5957 -1.5683 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0184 -2.1550 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1981 -1.4277 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4027 -1.4910 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5849 -0.7646 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1536 2.0515 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9316 2.2727 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8352 1.9498 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9986 -0.0565 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3042 0.0189 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6042 -0.1142 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3301 -0.2307 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3203 -2.1830 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7268 -2.1321 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4268 -3.9581 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5618 -2.9397 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1268 -3.3590 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4690 -4.3305 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6261 -3.0107 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9434 -2.4604 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1367 -0.8299 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1084 -0.3889 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2967 -0.4782 3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 0.1839 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5376 -0.2565 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2620 0.8399 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6244 -1.0998 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 -2.2086 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 0.1612 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 -1.5774 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -1.7313 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 0.0685 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 -1.4358 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -0.5890 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 3.4379 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 3.7686 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 4.6131 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 3.0825 2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 3.8802 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 3.2085 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 -0.7812 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -0.5942 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2607 0.1305 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 -1.2194 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 0.2379 -2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 1.6929 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 1.6113 -3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 -0.0460 -3.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4609 0.7712 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0260 2.4617 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8046 0.5576 -3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3900 2.2408 -3.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5896 2.2535 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3680 3.0916 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8473 1.7530 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1699 1.2427 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5648 -0.7431 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6359 -0.6365 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3214 0.3755 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8409 -1.2094 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6063 1.5705 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6351 0.4126 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3775 -0.0603 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1066 0.4283 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4112 -1.6506 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7676 -2.2035 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1611 -2.0597 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2236 -3.2355 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4934 -1.9196 2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0004 -0.3783 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1567 -0.9648 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7327 -2.5374 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3210 -1.4381 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0489 -0.0513 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1838 -0.1117 2.4873 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 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 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 19 72 1 0 19 73 1 0 20 74 1 6 21 75 1 0 22 76 1 0 22 77 1 0 26 78 1 0 26 79 1 0 27 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 42112 1 0 M END