HMDB0071388 RDKit 3D TG(10:0/12:0/a-13:0)[rac] 116115 0 0 0 0 0 0 0 0999 V2000 1.1490 6.2778 3.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 6.4209 5.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 5.1818 6.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 3.9819 5.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 4.1992 5.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 2.9711 4.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 2.5705 3.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 3.6318 2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 3.0947 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 4.1275 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 3.6303 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 2.4137 -1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 2.4885 -2.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 1.1360 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 0.0035 -2.1671 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8489 -0.9251 -2.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -1.9504 -3.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 -2.9420 -4.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 -2.8574 -4.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 -4.0472 -5.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -3.9282 -5.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 -3.7744 -4.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 -4.8186 -3.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 -5.1661 -2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 -6.2369 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 -5.9466 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 -4.8922 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 -3.5356 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -0.7286 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -0.9352 -0.2366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -1.5373 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 -1.8676 1.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 -1.8579 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -1.1993 1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 -1.5629 2.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -1.0699 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 0.3468 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 1.2071 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 0.7135 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 1.5576 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 1.6815 -2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 0.3004 -2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 2.4619 -3.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 3.8379 -3.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 5.3217 3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 7.1530 3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 6.3667 3.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 6.7943 5.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 7.2222 5.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 4.9543 6.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 5.3880 7.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 3.6876 4.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 3.1503 6.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9804 4.3786 6.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 5.1019 4.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 3.0111 4.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 2.1279 5.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1151 1.6668 2.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 2.3526 3.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 4.5432 2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 3.9054 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 2.8821 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 2.2020 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 5.0139 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3576 4.4249 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 3.4548 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 4.4656 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 0.3086 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 -1.4192 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 -0.4441 -3.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -4.0429 -6.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -5.0668 -4.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 -4.8753 -5.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -3.1274 -6.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2559 -3.6424 -4.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 -2.7390 -3.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 -5.8015 -3.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5112 -4.5951 -2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 -5.6618 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 -4.2932 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -7.1551 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 -6.4559 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3869 -6.9098 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 -5.7285 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9112 -4.8429 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1952 -5.2075 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 -3.3172 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 -2.7476 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9906 -3.2520 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -1.6714 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 -0.1038 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 -2.9771 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 -1.5673 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6729 -0.1176 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 -1.5738 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 -1.1448 3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 -2.6825 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0428 -1.6363 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 -1.5194 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 0.3943 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 0.8769 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 1.4547 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 2.2116 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8634 0.7243 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -0.3345 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 1.1879 -2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 2.6116 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 2.2122 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 0.2439 -3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 0.0462 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1074 -0.4393 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 2.5965 -3.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 1.8670 -4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 4.4490 -4.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 4.2972 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 3.7703 -3.4549 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 2 0 12 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 1 0 26 27 1 0 27 28 1 0 15 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 41 43 1 0 43 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 15 68 1 6 16 69 1 0 16 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 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 42109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 M END