HMDB0052431 RDKit 3D TG(18:2(9Z,12Z)/16:0/22:2(13Z,16Z)) 171170 0 0 0 0 0 0 0 0999 V2000 -1.0064 1.4206 -2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 2.2444 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 3.5777 -1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 4.4286 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 3.8142 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 3.6474 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 4.1541 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 4.9785 2.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 6.2617 2.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 7.4391 2.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 7.7370 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 8.6408 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 8.2991 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 8.3385 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 7.8913 -1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0886 8.0883 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 7.6313 -3.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 6.1459 -3.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 5.5203 -4.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 4.0386 -4.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 3.3291 -5.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 1.8360 -5.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 1.1791 -6.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 1.1634 -4.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 -0.1857 -4.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 -0.6254 -3.9616 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6660 0.3132 -3.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 0.4543 -1.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -0.3832 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -1.5053 -0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -0.0194 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 -0.7929 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -0.3768 1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 -1.1240 2.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -0.7576 2.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -1.0711 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -0.6315 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -0.8920 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 -1.6702 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2047 -2.4137 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6171 -2.0143 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1266 -1.4725 2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4223 -1.1567 3.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 0.3462 4.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 0.7052 5.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9190 2.1895 5.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 2.5656 6.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -1.9725 -3.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -2.9507 -4.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -2.5079 -5.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -4.3951 -4.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 -4.8942 -3.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -6.4116 -3.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 -6.8373 -2.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -6.4565 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 -6.8645 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 -6.6061 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 -7.4805 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -7.2181 3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 -5.9048 3.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 -5.4162 3.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -5.3029 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -4.7291 2.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -4.6430 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 -6.0218 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9076 1.5478 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 0.3723 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 1.7279 -3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 2.3571 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 1.6651 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 4.0829 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 3.4976 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 5.3744 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 4.7244 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 4.4467 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 2.7761 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 3.0510 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 3.9146 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 4.3401 3.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 5.0954 2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 6.2425 2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 8.3273 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 8.2421 3.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 6.8182 2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 9.6732 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 8.8024 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4901 9.1310 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 7.4039 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 7.7946 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 9.4201 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 6.8861 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 8.6002 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 7.6068 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 9.1896 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 7.8409 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 8.1906 -4.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 5.9395 -3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 5.7078 -2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 5.7997 -4.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 6.0052 -5.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 3.6483 -3.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 3.8108 -4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 3.5543 -6.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 3.6311 -6.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 -0.3644 -3.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 -0.8689 -5.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -0.5798 -4.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 0.0284 -3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 1.3119 -3.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 1.0560 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -0.4145 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -0.4903 2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 -1.8674 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -0.5992 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.7101 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -2.2154 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -0.9269 3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -1.3131 3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 0.3187 2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 -2.1263 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -0.4032 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -1.1232 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 0.4896 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 -0.4305 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 -1.8426 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 -3.5256 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 -2.3708 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2690 -2.1995 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2019 -1.2164 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0236 -1.6343 4.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 -1.5268 3.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5560 0.6817 4.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 0.8531 3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 0.1418 6.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 0.4463 5.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4313 2.7446 4.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0009 2.5046 5.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9744 2.6517 7.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 1.8526 7.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7479 3.5642 6.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -4.9449 -5.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 -4.6572 -3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -4.4882 -3.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -4.5384 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -6.7694 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -6.9086 -4.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 -6.3755 -3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 -7.9593 -2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -5.4193 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -7.1048 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 -7.9607 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 -6.3318 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -6.8552 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -5.5416 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 -8.5288 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -7.6667 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -7.9731 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 -7.5845 3.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -5.9450 4.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -5.0691 3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 -5.9915 4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 -4.3655 4.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -6.3322 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -4.7440 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 -3.7417 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -5.4346 3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 -4.1861 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 -4.0125 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -6.7726 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 -6.1175 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -6.2915 -0.0349 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 2 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 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 2 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 26 48 1 0 48 49 1 0 49 50 2 0 49 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 63 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 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 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 21103 1 0 21104 1 0 25105 1 0 25106 1 0 26107 1 6 27108 1 0 27109 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 39125 1 0 40126 1 0 40127 1 0 41128 1 0 42129 1 0 43130 1 0 43131 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 47140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 65169 1 0 65170 1 0 65171 1 0 M END