HMDB0267629 RDKit 3D PA(i-15:0/20:4(6E,8Z,11Z,14Z)-OH(5S)) 115114 0 0 0 0 0 0 0 0999 V2000 -16.9441 1.0945 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5214 1.3826 2.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7286 1.7068 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2862 2.0137 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5633 2.3238 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1600 2.6631 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1198 2.0193 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2739 0.8399 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7022 -0.4275 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0385 -0.7245 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6955 0.1473 1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3371 0.4987 2.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2571 0.1591 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1355 -0.6480 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9131 -0.9072 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7537 -1.7483 -1.2189 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0475 -1.9877 -1.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 -3.0516 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7794 -2.8534 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 -2.2284 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -2.1018 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -2.3918 0.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -1.6510 -1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -1.4581 -1.0290 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5158 -0.1199 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -0.2265 -0.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -0.4878 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -0.6297 1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 -0.6264 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6334 -1.1637 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -0.4659 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3243 0.8566 -1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7832 1.9758 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5731 3.2683 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0439 3.0953 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2756 2.6974 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7836 2.5629 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3953 1.5404 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8518 1.3152 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3689 0.8456 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1554 1.7617 2.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7903 -0.5149 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 -2.4673 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -3.7672 -1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 -4.8549 -2.1634 P 0 0 0 0 0 5 0 0 0 0 0 0 4.8721 -5.0434 -1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 -4.2734 -3.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 -6.3650 -2.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8639 0.4825 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3665 2.0888 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5335 0.5952 2.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5054 2.2194 3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1464 0.4739 3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2052 2.5794 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7526 0.8734 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8966 1.0959 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2130 2.9194 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8378 1.6112 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0756 3.2927 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8954 3.5516 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0899 2.4147 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3370 0.6587 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7815 1.0855 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8642 -1.2718 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7577 -1.8264 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4230 0.9815 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0013 -0.5276 2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2179 1.1413 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 0.5611 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9283 -1.0609 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0508 -0.5049 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 -1.2423 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 -2.9420 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 -3.7442 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 -3.6080 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -3.8728 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 -2.2849 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 -1.2650 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -2.9615 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -1.7273 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 0.1494 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 0.7070 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 0.1673 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -1.5147 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1612 -2.1890 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 -1.3607 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 -1.1808 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 -0.4788 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3102 1.1832 -2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4256 0.6966 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7179 1.8924 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 2.2206 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0901 4.0996 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5276 3.4644 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4841 2.3988 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5001 4.1017 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9263 3.4370 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8763 1.6668 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8267 2.3226 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1946 3.5889 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2191 1.7692 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8024 0.5865 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1946 0.6185 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3563 2.2841 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4749 0.6229 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3861 1.3566 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0234 2.8254 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1308 1.7680 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8142 -0.3659 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7807 -1.1974 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4896 -0.9634 2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 -2.1878 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -2.3360 -2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -5.0477 -4.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -6.4746 -1.6041 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 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 40 41 1 0 40 42 1 0 24 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 13 69 1 0 14 70 1 0 15 71 1 0 16 72 1 6 17 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 24 80 1 1 25 81 1 0 25 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 41106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 47114 1 0 48115 1 0 M END