HMDB0107413 RDKit 3D TG(a-17:0/i-21:0/a-21:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 2.9226 -4.7602 2.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 -5.4838 2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 -5.1587 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 -5.9371 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 -3.6706 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 -3.2308 1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4744 -1.8342 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6166 -0.7144 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -0.5070 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 0.8167 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 0.9923 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 2.2959 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 2.4809 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 3.7644 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 4.9636 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 5.1015 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 5.3486 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 5.3789 -2.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6491 5.6875 -3.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 5.6368 -5.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 4.2432 -5.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 3.4458 -6.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 3.8054 -5.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 2.5432 -5.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 1.5145 -4.5219 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2159 0.2351 -4.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -0.3719 -3.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 -1.5563 -2.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -2.1084 -3.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6095 -2.1492 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -3.1808 -1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -3.7851 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -2.7331 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -3.3467 1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -2.2186 2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -2.7041 3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 -3.3764 4.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -2.4515 5.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 -3.1929 6.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -2.3639 6.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 -1.2479 7.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -0.3240 8.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 -0.9903 9.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 0.7068 7.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.2048 6.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 1.3106 -4.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.4903 -3.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 1.8345 -2.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 1.2554 -4.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 -0.1414 -4.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -1.0611 -5.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -2.4759 -5.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 -2.5201 -5.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 -3.9182 -5.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 -4.6018 -4.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4699 -3.8333 -3.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5455 -4.5643 -2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4013 -4.0639 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1656 -2.7910 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1880 -1.5421 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0218 -0.3731 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 0.9268 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 2.1091 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 3.3794 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7392 4.5248 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7355 5.8599 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 6.9853 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 5.9444 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 -4.9798 3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -5.0449 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 -3.6626 2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9718 -5.2938 3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 -6.5750 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -5.4322 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7704 -5.3270 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -6.3643 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 -6.7898 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4783 -3.6211 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 -3.0777 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7352 -3.4385 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9785 -3.8868 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 -1.7593 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8539 -1.6808 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 -0.7193 3.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 0.2369 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -0.5410 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 -1.2893 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 1.6651 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 0.6365 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 1.0090 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 0.1303 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 3.1284 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 2.0932 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 1.6498 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 2.5210 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 3.8444 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 3.7284 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 5.8635 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 4.9286 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 5.9937 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6185 4.2518 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 4.6183 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 6.3516 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 4.4324 -3.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 6.1683 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 6.7441 -3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 5.0570 -3.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 6.3404 -5.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 5.8344 -5.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 2.2373 -6.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 2.6164 -4.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 1.9520 -3.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -0.4176 -5.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 0.5339 -4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -2.6306 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -1.3344 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -4.0262 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -2.8027 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -4.2822 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 -4.5735 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -2.1790 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 -2.0652 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 -4.0903 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 -3.8446 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 -1.7684 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -1.4819 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -3.2767 3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 -1.7699 4.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -4.3052 4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 -3.6425 5.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 -1.5354 5.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -2.1397 4.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 -4.0638 5.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -3.6376 7.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -3.0901 7.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -2.0820 5.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 -0.6201 6.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 -1.6859 8.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 0.3045 8.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 -0.9826 8.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 -0.4449 10.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -2.0201 9.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 1.3683 6.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 1.3707 7.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 1.0093 5.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 0.0838 5.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 -0.6897 6.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 1.9430 -3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 1.6046 -5.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 -0.1087 -4.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 -0.5202 -3.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -0.6429 -6.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -1.0856 -4.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -3.1487 -5.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -2.8622 -4.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5902 -1.8914 -5.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -2.1808 -6.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 -4.5400 -6.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 -3.8487 -6.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -5.5848 -4.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -4.7041 -3.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1907 -2.7910 -3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 -3.8751 -3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 -4.7593 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8915 -5.6215 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4781 -4.0899 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4860 -4.8963 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9611 -2.6557 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1995 -2.8421 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 -1.3824 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1105 -1.3917 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 -0.3942 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0296 -0.4842 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0269 1.0111 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 0.9043 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9287 2.0311 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7352 2.1021 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8650 3.4680 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 3.3464 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6068 4.4786 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 4.3791 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 5.9989 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 6.8545 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4598 6.9844 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5597 7.9487 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 7.0268 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 5.5172 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 5.4831 -2.5065 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 3 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 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 42 44 1 0 44 45 1 0 25 46 1 0 46 47 1 0 47 48 2 0 47 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 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 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 4 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 19106 1 0 19107 1 0 20108 1 0 20109 1 0 24110 1 0 24111 1 0 25112 1 1 26113 1 0 26114 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 43140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 45147 1 0 49148 1 0 49149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 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 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END