HMDB0112855 RDKit 3D PS(22:5(7Z,10Z,13Z,16Z,19Z)/20:4(8Z,11Z,14Z,17Z)) 136135 0 0 0 0 0 0 0 0999 V2000 15.6213 1.6976 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3155 2.3789 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5960 3.6367 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1863 4.8009 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3418 5.0496 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1078 5.7547 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9046 5.3875 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2994 4.2356 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0355 3.1166 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9534 1.8955 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1038 1.5309 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8225 0.9289 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5910 -0.2794 -1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6830 -1.2665 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8282 -1.1357 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5170 -1.2228 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 -1.4645 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9190 -2.7471 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 -2.9463 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -2.0426 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -2.0818 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -1.1929 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 -0.9233 -1.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 -0.6851 0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 0.1012 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 -0.6406 0.6710 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6807 -1.9612 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7707 -2.7910 1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 -4.2589 2.1360 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.0541 -4.6810 1.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -4.0523 3.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 -5.4547 1.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 -6.1012 2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 -7.1718 2.1356 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2539 -8.1046 1.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9789 -6.4692 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7620 -5.5948 1.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9407 -6.7819 -0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1998 -0.8940 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 -0.4176 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 0.3181 -0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -0.7599 -2.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7568 -0.2954 -3.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0846 -0.7877 -3.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 -0.9253 -1.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 -1.9369 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 -1.8492 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6675 -2.1719 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7018 -1.3949 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6445 -0.0193 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9498 0.9918 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9523 1.8240 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9196 1.8296 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2892 1.5796 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2188 2.4592 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0603 3.7538 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0523 3.7836 1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0061 4.6763 1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1699 5.7262 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0559 7.0777 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4596 0.9567 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0233 1.1894 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3177 2.4589 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6822 2.4046 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8557 1.6578 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2236 3.5928 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4587 5.7002 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1918 4.1573 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9852 5.7424 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2812 6.7580 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1188 6.1714 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3713 3.9530 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7050 4.6522 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6724 3.2618 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5443 1.0696 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8231 2.5713 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1072 1.1564 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5929 1.5284 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2150 -0.6117 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3437 -2.2358 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0306 -1.6524 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2855 -0.9674 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -1.1053 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 -1.3540 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -0.6538 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 -2.9140 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 -3.6378 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -3.9961 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 -3.0009 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 -0.9760 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 -2.3575 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -3.0829 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -1.6460 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 1.0051 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 0.4415 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -0.0326 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 -1.6979 2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -2.4356 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -4.3309 4.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 -5.4244 3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -6.6127 3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 -7.6348 2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -8.7457 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 -8.6540 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0175 -7.7301 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 -1.8663 -2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 -0.3084 -3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 0.8762 -3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 -0.2553 -4.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 -0.1806 -3.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2248 -1.8318 -3.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8994 -1.0463 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7793 0.1090 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -1.9413 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5167 -2.9497 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1486 -0.8937 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -2.6446 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8048 -3.1752 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6626 -1.7661 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3161 -0.0043 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6161 0.1377 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2354 1.0177 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0385 2.5279 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7252 0.9399 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8455 2.7018 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4206 0.6103 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2088 2.2378 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2523 4.5215 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0480 3.9479 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9562 3.0047 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7278 4.6471 2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6178 5.6803 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2693 5.6749 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9719 7.8875 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2342 7.1198 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0188 7.2524 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 26 39 1 0 39 40 1 0 40 41 2 0 40 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 2 0 49 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 25 94 1 0 25 95 1 0 26 96 1 1 27 97 1 0 27 98 1 0 31 99 1 0 33100 1 0 33101 1 0 34102 1 1 35103 1 0 35104 1 0 38105 1 0 42106 1 0 42107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 46115 1 0 47116 1 0 47117 1 0 48118 1 0 49119 1 0 50120 1 0 50121 1 0 51122 1 0 52123 1 0 53124 1 0 53125 1 0 54126 1 0 55127 1 0 56128 1 0 56129 1 0 57130 1 0 58131 1 0 59132 1 0 59133 1 0 60134 1 0 60135 1 0 60136 1 0 M END