HMDB0068342 RDKit 3D TG(i-22:0/a-15:0/22:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 0.6406 7.8781 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 6.7580 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 5.5025 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 5.6151 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 4.2985 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 3.7639 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 2.4276 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 1.9572 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 0.6703 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 -0.5153 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -1.6901 -1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -3.0270 -1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -3.3630 -2.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -2.7258 -2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 -3.0932 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6091 -2.4076 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -2.8932 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 -2.3150 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -2.8651 3.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -2.5457 3.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 -3.0819 5.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -2.7069 6.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -1.6369 5.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 -3.4783 6.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -3.3373 7.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -3.5215 6.4417 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4593 -4.7731 5.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -4.9722 4.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 -6.1357 3.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -6.9354 4.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 -6.5280 2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 -7.9828 2.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 -8.3534 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 -7.6322 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -7.9956 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -7.4047 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -7.7902 -2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0864 -7.3398 -3.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 -7.6921 -4.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -7.4772 -6.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -6.1845 -6.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -5.0137 -6.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 -3.8975 -7.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 -2.6118 -7.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 -1.9049 -6.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 -1.5384 -5.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 -0.7834 -4.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -0.4062 -3.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 0.3687 -2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 1.6183 -2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 0.7080 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 -2.3929 5.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -1.4817 5.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -1.6684 5.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -0.2925 4.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 0.5163 4.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 1.7384 3.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 2.6511 4.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 3.8326 3.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1308 4.6569 2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 5.8623 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 6.6359 1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 7.8770 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 8.6005 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 9.8555 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 9.6346 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 10.5221 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5452 11.7907 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 7.8876 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 8.8343 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 7.7253 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 7.0333 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 6.6006 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 5.0245 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 4.7496 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 6.3435 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 5.8674 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 3.5647 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 4.3799 -3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 4.4874 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 3.5221 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 1.7129 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 2.6588 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 1.8269 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 2.7111 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 0.7618 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2299 0.4750 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 -0.1572 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1026 -0.6083 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0382 -1.7452 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -1.3904 -2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -3.4729 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 -3.7202 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 -4.4790 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 -3.3103 -3.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.6629 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -3.2148 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 -2.7094 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 -4.1957 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 -2.5680 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 -1.3220 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -2.7012 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -3.9921 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 -2.5111 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -1.2208 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 -2.2645 3.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -3.9234 3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -1.4275 4.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -2.8400 3.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -4.1564 5.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -2.6101 5.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 -2.3217 7.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 -4.0372 8.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -3.6946 6.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 -4.8210 5.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -5.6325 6.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -6.2654 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -5.9389 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 -8.6551 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -8.2186 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 -9.4454 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -8.1745 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 -8.0284 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 -6.5433 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 -9.0862 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -7.6024 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -6.2978 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 -7.7813 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -8.8981 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 -7.3766 -2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -7.7749 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1538 -6.2384 -3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -7.2638 -5.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -8.8117 -4.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -8.2130 -5.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 -7.8121 -6.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -5.8846 -5.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 -6.3241 -7.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -4.6807 -5.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -5.2085 -7.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -3.8102 -6.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -4.2244 -8.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -2.8452 -7.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 -1.9044 -8.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 -1.0123 -6.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 -2.5498 -5.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 -2.3933 -5.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 -0.8416 -5.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 0.1455 -4.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -1.4041 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -1.3741 -3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8632 0.1145 -3.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -0.2319 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 2.3297 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 1.3549 -2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 2.0839 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8673 1.5039 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4621 -0.1640 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 1.0547 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -0.5629 3.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 0.3466 5.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 0.9172 4.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4596 -0.0641 3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 2.2835 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 1.3410 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 2.1698 4.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 3.0892 4.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 3.4562 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 4.5178 3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 5.0438 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 4.0292 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 6.4853 2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 5.5790 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 6.0168 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4379 6.9940 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8603 8.5570 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 7.5310 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3768 7.9151 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2340 8.9128 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 10.5535 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 9.4766 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 10.6081 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 8.8750 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3642 9.8332 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3074 10.7118 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4252 11.6386 -2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4972 12.3805 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 12.4439 -1.2350 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 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 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 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 26 52 1 0 52 53 1 0 53 54 2 0 53 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 65 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 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 25112 1 0 25113 1 0 26114 1 1 27115 1 0 27116 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 46148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 49153 1 0 50154 1 0 50155 1 0 50156 1 0 51157 1 0 51158 1 0 51159 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 66181 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