HMDB0285020 RDKit 3D PE(DiMe(9,3)/18:1(9Z)-O(12,13)) 125126 0 0 0 0 0 0 0 0999 V2000 13.5387 -3.6665 2.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3400 -4.0087 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5957 -3.0364 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1693 -1.6830 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2841 -0.8388 1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8885 -0.5949 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7894 0.1752 3.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4424 0.8300 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9767 1.0594 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7726 2.5268 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3746 3.2882 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0492 2.8687 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6960 3.1496 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5107 2.5609 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2429 2.8478 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9261 2.2167 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9043 0.7479 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 0.0590 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 0.5311 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 1.7641 1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -0.2564 0.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 0.3763 -0.0279 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9415 -0.1318 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 0.2277 0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 -0.1185 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 -0.9926 -1.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4065 0.5037 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 0.1114 -1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5132 -1.3192 -2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4082 -1.8358 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6797 -1.0163 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6372 -1.4440 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1843 -2.8362 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1352 -3.0489 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1812 -1.9719 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2552 -0.8811 1.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3115 -0.1467 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6405 1.1282 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7392 1.1127 3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0779 0.6864 2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9677 -0.7997 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1856 -0.4065 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2356 -1.9679 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5979 -2.9922 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 0.1229 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 0.7859 -2.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 0.4339 -3.8486 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9534 -1.0103 -4.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 1.3920 -4.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 0.7913 -4.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 2.1377 -4.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 2.5126 -4.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 3.9177 -4.3364 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5131 -4.6412 3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7458 -3.0359 3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5756 -3.2976 2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3773 -4.2111 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7537 -4.9855 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4554 -3.5091 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5436 -3.0096 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1305 -1.7225 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4809 -1.1217 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6757 0.1645 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9876 -1.1599 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1722 -1.4153 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1848 1.6002 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6400 0.5750 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4214 0.6409 2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9714 3.0483 2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2648 4.3887 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7693 3.3606 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 1.7797 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5323 4.2664 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6798 2.8411 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 1.4496 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6116 2.9390 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1869 3.9506 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9835 2.4550 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 2.5096 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 2.6581 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 0.5071 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 0.2300 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 0.1956 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 -1.0348 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 1.4741 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 0.0922 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -1.2892 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 0.2854 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 1.6191 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 0.3646 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0369 0.7920 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 -1.9817 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1081 -1.4021 -3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8969 -1.9035 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 -2.8666 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3978 0.0395 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2118 -1.0730 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0740 -1.4246 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4185 -0.6810 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3935 -3.5887 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7243 -2.9364 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5745 -4.0485 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5268 -2.8627 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7391 1.5582 2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8337 1.8866 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5072 0.4953 3.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8418 2.1596 3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1517 -0.3920 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4325 1.2347 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8639 0.9283 3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1172 -0.8269 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1088 -0.7060 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3094 0.7051 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6792 -2.9533 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0641 -2.8303 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4144 -4.0126 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -0.9875 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 0.4383 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 0.9082 -5.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 2.4794 -3.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 2.6934 -4.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 1.8668 -4.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 2.2982 -5.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 4.1009 -3.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 4.4092 -3.8344 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 2 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 2 0 19 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 27 28 1 0 28 29 1 0 29 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 37 41 2 0 41 42 1 0 41 43 1 0 43 44 1 0 22 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 8 6 1 0 43 35 2 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 22 85 1 6 23 86 1 0 23 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 40110 1 0 42111 1 0 42112 1 0 42113 1 0 44114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 49119 1 0 51120 1 0 51121 1 0 52122 1 0 52123 1 0 53124 1 0 53125 1 0 M END