HMDB0066817 RDKit 3D TG(a-21:0/i-18:0/i-22:0)[rac] 194193 0 0 0 0 0 0 0 0999 V2000 5.5957 -2.9708 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -2.0130 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 -0.6775 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 0.2031 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -0.7983 2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9326 0.6494 2.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6769 0.6444 4.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0047 1.9681 4.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7600 2.9704 3.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 3.6185 2.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 4.5880 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 5.3160 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 4.4679 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7702 3.6311 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9551 2.8443 -1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6706 1.9731 -2.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5891 1.2457 -3.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1061 0.3657 -4.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 -0.3684 -5.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 0.5907 -5.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -0.1722 -6.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 -1.3809 -6.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 0.5399 -6.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 0.0939 -7.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 1.3007 -7.2660 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0270 0.8264 -7.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 1.9168 -7.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 1.9866 -6.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 0.9549 -7.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 3.2344 -6.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 3.6016 -5.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2616 4.8522 -4.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 5.1921 -3.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 6.4379 -2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0458 6.7233 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 5.6048 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8597 5.3831 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2838 4.2881 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 2.9493 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2056 1.8496 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6931 0.4980 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1745 -0.5956 1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7286 -1.9880 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3023 -3.0169 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8602 -4.4027 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3911 -5.4657 2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0075 -6.8381 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3475 -7.4468 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -6.7540 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8159 -8.8917 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 1.7926 -5.8965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 3.1029 -5.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 3.8171 -6.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 3.6576 -4.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 2.5827 -3.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 1.6267 -3.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 0.5560 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 -0.4172 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -1.4535 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 -2.4846 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 -3.4670 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 -4.5662 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1348 -5.5269 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -4.8540 3.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -4.1754 3.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 -3.5330 5.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 -2.8115 6.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -2.1726 7.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -1.1692 6.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 -3.2138 7.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -2.4588 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 -3.3651 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 -3.8500 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 -1.7980 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 -2.4079 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 -0.1911 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1655 -0.0415 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 1.2824 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 -0.0031 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4556 -1.4221 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 -1.1251 3.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 1.3248 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 0.8934 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5945 -0.0288 4.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 0.1326 4.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0243 2.4114 5.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5401 1.7651 5.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7993 2.6117 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 3.8164 4.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5596 3.0130 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2737 4.3379 3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3809 5.3145 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9298 4.0610 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6257 6.0265 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1252 5.9822 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9816 3.7759 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 5.1546 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3994 3.0162 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4446 4.3268 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 2.1499 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 3.5490 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3741 1.2765 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2088 2.6197 -3.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 0.7634 -2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 2.0633 -4.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6733 0.8882 -5.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7482 -0.4195 -4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 -0.9512 -6.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 -1.0699 -4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 1.1828 -5.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 1.3310 -6.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 -0.7371 -6.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 -0.2220 -8.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 2.0817 -7.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -0.0965 -6.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 0.6145 -8.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 3.0017 -6.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7619 4.0582 -7.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 2.7538 -4.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 3.7613 -4.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 5.6852 -5.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 4.7038 -4.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2117 4.3567 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 5.2323 -3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 6.4056 -2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1183 7.2793 -3.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 6.9726 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 7.6292 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 4.6905 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 5.9905 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3124 6.3726 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2508 5.1428 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0686 4.5056 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4025 4.2233 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0942 2.7342 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6516 3.0086 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8358 2.0837 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3220 1.8504 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0724 0.3282 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 0.5650 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8706 -0.3864 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2932 -0.6229 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 -2.2338 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 -2.0136 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8581 -2.7889 3.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3933 -2.9629 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 -4.5139 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 -4.4095 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5151 -5.3783 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0063 -5.2572 3.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 -6.9800 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3781 -7.5720 2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4711 -7.4954 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 -6.1360 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3953 -6.1701 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 -7.5481 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5554 -9.5879 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8821 -8.9438 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6025 -9.2040 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 4.3542 -4.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 4.2351 -4.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 1.9581 -3.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 2.9828 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 1.1133 -3.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 2.1909 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 1.0542 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 0.0234 -2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -0.9279 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 0.0762 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0265 -2.0184 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -1.0469 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -3.0494 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 -2.0100 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -2.9207 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -3.9281 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -4.1758 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2853 -5.1378 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 -5.9027 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -6.3990 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -4.1300 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 -5.6777 3.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 -4.9348 4.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 -3.4397 3.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -4.3401 5.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -2.8352 4.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -3.5436 6.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 -2.0461 5.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 -1.6581 7.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -0.5189 5.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -0.5205 7.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -1.6568 6.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -2.7876 8.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 -4.1336 8.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -3.4869 7.3202 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 25 51 1 0 51 52 1 0 52 53 2 0 52 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 68 69 1 0 68 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 24112 1 0 24113 1 0 25114 1 6 26115 1 0 26116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 47151 1 0 47152 1 0 48153 1 0 49154 1 0 49155 1 0 49156 1 0 50157 1 0 50158 1 0 50159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 67187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END