HMDB0012399 RDKit 3D PS(18:2(9Z,12Z)/16:1(9Z)) 124123 0 0 0 0 0 0 0 0999 V2000 13.0900 6.0553 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8893 4.9445 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3033 3.6199 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0990 2.3897 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0872 1.2393 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1036 1.7553 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8649 1.8979 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2225 1.6216 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7158 0.9276 -1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0287 -0.2830 -2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0013 -0.4568 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -0.4975 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 -0.3248 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -0.4359 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 -1.9329 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -2.0879 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -1.1179 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 -1.6339 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 -2.6395 -0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -0.9101 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 -1.1035 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -1.7097 0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5657 -3.0553 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -3.7555 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 -5.4243 -0.2750 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.3228 -6.1195 -1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 -5.8985 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -5.6124 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -6.4689 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 -6.9378 -0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6016 -7.7671 0.4741 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 -7.9304 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 -7.9412 -2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 -8.8582 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -1.8202 -0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 -0.8125 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 0.1973 -0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 -0.9440 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9108 0.3199 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 -0.1113 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1848 -0.6374 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6215 -1.3048 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5570 -0.3870 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8620 0.9615 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2813 1.8120 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4137 2.2687 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6702 2.0718 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0681 3.4246 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3399 3.8202 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0009 5.3929 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7550 5.8019 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2305 7.1463 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2132 5.8890 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4141 7.0606 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0291 5.9306 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7620 5.2030 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9637 5.0329 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3319 3.5124 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2545 3.5685 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3614 2.4285 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0110 2.3011 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7357 0.5392 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7905 0.6460 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4191 2.0970 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2154 2.2760 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0152 2.7812 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1549 1.4352 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4871 1.1885 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3294 -0.8345 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2924 -0.0938 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2255 -1.6182 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 0.2385 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1603 -1.4996 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5078 0.6735 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7314 -1.0723 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5511 -0.1180 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0445 0.1403 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -2.0110 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2152 -2.5766 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -3.1564 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -1.9522 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 -0.0953 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.9815 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 -0.1660 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 -1.8748 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -0.9309 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -3.2810 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -3.5352 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 -6.4217 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -7.3961 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -6.0912 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0472 -6.1406 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 -7.2258 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -8.2567 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 -8.7723 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 -1.2197 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 -1.8197 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 0.9120 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0253 0.9323 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7667 0.8540 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7048 -0.7818 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1454 0.1559 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4733 -1.4183 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7350 -1.4398 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5185 -2.2473 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5787 -0.9709 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4919 -0.4945 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0283 1.5395 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6613 1.0029 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4345 2.0291 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5901 2.9294 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4338 1.3750 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4134 1.5998 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5185 4.1932 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3375 3.6205 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2027 3.8307 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5203 3.4293 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9412 5.7985 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1568 5.3261 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8543 5.7851 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3214 5.0439 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3218 7.3283 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8161 7.1340 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9347 7.9839 -0.5610 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 22 35 1 0 35 36 1 0 36 37 2 0 36 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 2 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 21 84 1 0 21 85 1 0 22 86 1 1 23 87 1 0 23 88 1 0 27 89 1 0 29 90 1 0 29 91 1 0 30 92 1 6 31 93 1 0 31 94 1 0 34 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 44109 1 0 45110 1 0 46111 1 0 47112 1 0 47113 1 0 48114 1 0 48115 1 0 49116 1 0 49117 1 0 50118 1 0 50119 1 0 51120 1 0 51121 1 0 52122 1 0 52123 1 0 52124 1 0 M END