HMDB0266950 RDKit 3D PA(18:2(10E,12Z)+=O(9)/a-15:0) 111110 0 0 0 0 0 0 0 0999 V2000 -13.3649 -0.2539 -2.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6939 -0.7754 -1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3746 -2.2228 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6242 -3.0083 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8611 -2.6494 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0245 -1.3067 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0586 -0.4412 1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6826 -0.7587 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7754 0.1748 1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3649 -0.1260 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0492 -1.2471 0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3836 0.9558 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9767 1.6246 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0159 2.7535 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5415 3.4995 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 2.7235 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 2.1841 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 1.2202 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 0.8791 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -0.2915 0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 1.8602 -0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 1.7112 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 1.1644 0.9431 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5691 1.9424 2.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.2151 3.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 1.8933 4.7373 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9106 1.9290 4.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 0.9229 5.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 3.4550 4.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 1.0675 0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -0.0843 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -1.1743 1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 0.0727 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -1.2526 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7957 -1.1215 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3496 -0.5223 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0213 -1.4209 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5081 -0.9039 -2.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9979 -0.6715 -2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8176 -1.8706 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3138 -1.5586 -2.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6922 -0.5415 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0882 -0.0761 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1210 0.9863 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1814 -1.0333 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3207 -2.0591 -2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9578 0.7820 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3008 -0.1789 -3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6404 -0.9176 -3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0593 -0.1871 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7715 -0.5467 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2531 -2.3020 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8368 -2.7220 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4203 -4.1005 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7354 -3.0376 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7917 -2.9546 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1697 -3.3535 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0787 -1.0108 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3462 0.5511 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3864 -1.7103 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0782 1.1602 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4411 0.5811 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8267 1.6915 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 0.9287 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8868 2.0298 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6990 3.4631 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3218 2.3928 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 4.4174 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4495 3.9760 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 1.9074 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 3.4034 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 3.0318 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 1.7361 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 0.3087 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 1.7833 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 2.6701 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 1.0095 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 0.1315 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 2.0340 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.9776 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 1.3957 6.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 4.0001 4.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 0.5642 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 0.7256 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -1.9877 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -1.6533 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1454 -0.6134 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 -2.1676 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4627 -0.4538 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0346 0.5298 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 -2.4365 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 -1.4715 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 0.0777 -2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1487 -1.5850 -3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2149 0.2263 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1914 -0.3688 -3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6463 -2.6653 -2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6604 -2.3522 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7956 -2.5263 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5425 -1.3146 -3.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3320 -0.9171 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0699 0.4085 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2843 0.5516 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3441 0.4680 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8495 1.7812 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1355 1.4545 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 -0.4391 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1661 -1.4719 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0303 -3.0652 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4157 -2.1675 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8071 -1.8428 -3.0256 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 2 0 9 10 1 0 10 11 2 0 10 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 23 30 1 0 30 31 1 0 31 32 2 0 31 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 43 45 1 0 45 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 7 59 1 0 8 60 1 0 9 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 18 74 1 0 18 75 1 0 22 76 1 0 22 77 1 0 23 78 1 1 24 79 1 0 24 80 1 0 28 81 1 0 29 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 39 95 1 0 39 96 1 0 40 97 1 0 40 98 1 0 41 99 1 0 41100 1 0 42101 1 0 42102 1 0 43103 1 0 44104 1 0 44105 1 0 44106 1 0 45107 1 0 45108 1 0 46109 1 0 46110 1 0 46111 1 0 M END