HMDB0110666 RDKit 3D TG(19:0/18:0/i-22:0) 188187 0 0 0 0 0 0 0 0999 V2000 -7.8434 -0.6738 5.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7532 -1.8116 5.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0520 -2.9744 4.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1999 -2.8370 3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7251 -2.3448 1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2127 -0.9051 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7014 -0.5609 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2891 0.7715 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5739 2.0085 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2097 2.3285 2.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4456 3.6572 2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0614 4.0347 3.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2904 5.3213 3.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 5.8610 4.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9497 4.8863 5.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 4.5081 4.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 3.5124 5.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 3.1578 4.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 2.1423 5.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 1.8843 6.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 1.4892 4.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 0.5513 5.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -0.1631 4.4734 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5661 -1.2027 5.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6746 -1.8541 4.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -2.8340 5.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 -3.0382 6.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 -3.6288 5.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -3.0450 4.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6234 -1.6157 4.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6597 -1.1229 3.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9226 0.3466 3.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7592 1.2354 3.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7820 1.2462 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 2.0109 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6535 3.3976 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 4.3860 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 4.0474 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 5.2631 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 5.2133 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 4.5773 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 3.0905 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 2.5287 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.0010 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 0.3555 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 0.6807 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 -0.0257 1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 0.0919 2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -0.9192 3.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 -0.9656 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -0.2484 1.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 -1.8232 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 -1.7858 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 -2.6674 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 -2.8784 -2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 -1.8259 -3.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -0.6850 -3.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 0.2493 -4.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -0.4569 -5.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 -1.1021 -5.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 -1.7614 -7.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 -2.4630 -7.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 -3.0930 -8.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 -4.1150 -8.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 -4.7024 -10.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 -5.7181 -10.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -5.1748 -10.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 -6.2240 -11.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9961 0.1657 4.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7872 -0.9974 5.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0936 -0.2516 6.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6576 -1.5281 4.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1670 -2.1969 6.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8107 -3.7890 4.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3984 -3.4145 5.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2567 -2.2193 3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7324 -3.8790 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5492 -3.0188 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9042 -2.4207 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9640 -0.6550 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2197 -0.3371 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4721 -1.3587 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8812 -0.7568 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7210 0.8107 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2971 0.7366 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6855 2.1256 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2446 2.8634 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7098 1.6130 2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2099 2.5230 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 4.4435 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5924 3.6314 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0062 4.2204 4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4962 3.2023 3.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9960 6.0883 3.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4633 5.2602 2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 6.7538 4.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6905 6.1923 5.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4743 4.0059 5.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 5.4360 6.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0291 4.0929 3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 5.4213 4.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 4.0502 6.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 2.6371 5.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 2.7525 3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 4.0544 4.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 1.0211 6.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -0.2516 5.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 0.5099 4.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 -0.6164 6.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -1.8898 5.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0685 -3.7466 6.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 -4.6938 4.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -3.6394 3.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -3.0163 3.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 -1.5229 5.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -0.9716 4.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5936 -1.6831 3.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 -1.2989 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8626 0.6593 3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 0.5285 4.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0308 2.2618 3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 0.8731 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8738 0.1924 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7868 1.6892 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 2.0812 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 1.4933 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 3.7735 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 3.3728 2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 5.3193 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 4.7496 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 3.8157 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 3.2389 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 5.7580 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 6.0630 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 6.3146 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 4.8833 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 4.8122 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 5.0216 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 2.6877 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 2.6666 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 2.8854 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 2.9100 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 0.7161 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 0.6317 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 0.7187 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 -0.7536 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 1.7416 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -0.9639 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 0.6912 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 -0.2191 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 0.3910 3.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 -1.0142 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 0.5430 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 -1.6631 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 -2.8864 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -0.7769 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -2.2644 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -2.4330 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -3.6968 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -3.5042 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 -3.6770 -3.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 -1.4517 -3.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -2.2928 -4.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -0.0134 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -0.8960 -2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 1.0361 -4.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 0.6778 -4.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 -1.1407 -6.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 0.3449 -6.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 -0.3499 -5.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 -1.8314 -4.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 -2.4316 -7.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.9438 -7.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 -3.1659 -6.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9249 -1.6676 -7.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3411 -3.5841 -8.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4057 -2.2914 -9.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -3.6695 -8.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 -4.9393 -8.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 -3.8348 -10.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5808 -5.1225 -10.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -6.5228 -9.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7912 -6.1429 -11.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -4.6913 -9.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 -4.3659 -11.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -5.7649 -11.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 -7.0101 -11.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 -6.6107 -10.2175 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 2 0 19 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 2 0 26 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 23 49 1 0 49 50 1 0 50 51 2 0 50 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 65 66 1 0 66 67 1 0 67 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 22106 1 0 22107 1 0 23108 1 6 24109 1 0 24110 1 0 28111 1 0 28112 1 0 29113 1 0 29114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 47148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 48153 1 0 52154 1 0 52155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 66183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END