HMDB0053320 RDKit 3D TG(20:2n6/20:0/22:4(7Z,10Z,13Z,16Z)) 185184 0 0 0 0 0 0 0 0999 V2000 5.0020 0.5990 3.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 0.5921 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 1.9550 1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5293 1.9341 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 1.4754 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 2.2834 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 1.7759 2.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 0.3597 2.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 0.0467 4.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 -0.9183 4.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -1.9250 3.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -3.2221 4.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -3.9776 3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 -3.5893 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1763 -3.4462 1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -4.1553 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -5.1451 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -4.7740 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -4.5777 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 -5.7229 -1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 -5.2260 -2.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 -4.1869 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 -3.9668 -0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8400 -3.4184 -1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5216 -2.4482 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8230 -1.2157 -0.8132 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6065 -0.1430 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 -0.2704 -2.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3084 -0.4572 -2.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8573 -0.5317 -1.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 -0.5752 -3.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 -1.0577 -3.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 -0.2704 -2.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 1.1032 -2.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 1.0981 -4.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 0.1981 -4.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 0.2456 -5.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.7251 -5.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4195 -0.6367 -7.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 -1.6153 -7.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -1.3510 -7.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -0.0439 -7.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3918 0.4258 -7.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 -0.0820 -6.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -1.3978 -5.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3181 -1.2703 -4.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3962 -0.6356 -3.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9091 -0.5653 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6157 -1.9462 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 -1.4703 0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9010 -1.3251 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0484 -0.9788 1.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 -1.5464 2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 -1.7167 3.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 -1.8345 4.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 -2.0925 6.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -2.0586 7.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -0.8245 7.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 0.3143 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 1.1842 6.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 2.2848 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3215 3.1128 4.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 4.2079 3.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 3.6601 2.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 4.7996 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 5.7676 2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 6.8859 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 7.8579 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 8.9618 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 9.9611 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 11.0075 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 0.7895 3.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 1.3422 4.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -0.3918 4.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 -0.1298 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 0.3569 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 2.7070 2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 2.2296 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 2.9887 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 1.3301 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 1.6378 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 0.3948 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 3.3929 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 2.5610 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -0.3259 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 0.2846 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 0.7423 4.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -1.0460 5.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 -1.6553 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -1.9276 3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -3.5059 5.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -4.9469 3.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 -4.4649 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -2.7241 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -2.7110 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 -3.9426 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -5.5224 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 -6.0642 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -5.5575 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -3.8170 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 -3.6464 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7814 -4.3245 -3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 -6.5378 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 -6.1981 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8598 -6.0676 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 -4.7992 -3.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4010 -2.0638 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0736 -2.8769 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6450 -0.7593 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6134 0.0705 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4587 0.8076 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 -1.2663 -4.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 0.4552 -4.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -2.0462 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -1.3885 -4.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 -0.2854 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -0.8976 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 1.7271 -2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 1.4817 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 2.1607 -4.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 0.7989 -5.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 0.6285 -3.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 -0.8298 -4.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 1.2675 -6.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -0.1029 -6.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.4993 -5.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -1.7520 -5.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 0.3856 -7.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5802 -0.9623 -8.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 -2.6933 -7.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 -2.2306 -8.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 0.0159 -9.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 0.7141 -7.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7624 1.4655 -7.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8072 0.5476 -5.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6754 -1.9705 -5.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9009 -1.9128 -5.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -0.6947 -3.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1185 -2.3050 -3.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2689 -1.3072 -3.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7300 0.3341 -3.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9915 0.0484 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6755 -0.1038 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1149 -2.7051 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -2.1211 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 -2.0161 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 -0.6141 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 -2.4465 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9723 -0.8391 4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9905 -2.6388 3.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -2.7534 4.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 -1.0083 4.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -3.1457 6.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -1.3930 6.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 -2.7678 7.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 -2.6328 6.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 -0.3746 8.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -1.1330 8.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -0.0167 5.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 0.9949 7.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 0.6406 5.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8482 1.7834 7.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 2.9173 5.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 1.8612 4.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 2.4309 4.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 3.5158 5.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8091 4.9182 3.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 4.8211 4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 3.0249 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 3.0775 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 4.4197 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 5.3651 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 6.2699 3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 5.2212 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 6.5292 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 7.4386 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 8.3437 2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 7.3479 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 9.4665 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 8.5304 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 10.4240 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 9.4071 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6678 11.0904 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 10.7581 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 12.0035 0.5231 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 2 0 13 14 1 0 14 15 1 0 15 16 2 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 2 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 26 50 1 0 50 51 1 0 51 52 2 0 51 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 68 69 1 0 69 70 1 0 70 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 21105 1 0 21106 1 0 25107 1 0 25108 1 0 26109 1 1 27110 1 0 27111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 44135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 49146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 61164 1 0 62165 1 0 62166 1 0 63167 1 0 63168 1 0 64169 1 0 64170 1 0 65171 1 0 65172 1 0 66173 1 0 66174 1 0 67175 1 0 67176 1 0 68177 1 0 68178 1 0 69179 1 0 69180 1 0 70181 1 0 70182 1 0 71183 1 0 71184 1 0 71185 1 0 M END