HMDB0265919 RDKit 3D PA(18:1(12Z)-O(9S,10R)/22:4(7Z,10Z,13Z,16Z)) 126126 0 0 0 0 0 0 0 0999 V2000 -19.9441 -3.6180 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3279 -2.3568 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2832 -2.6612 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6394 -1.4474 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9675 -0.6223 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3360 0.5081 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0628 0.7375 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1149 -0.0910 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1010 -0.7197 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8160 -0.5363 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2153 0.3434 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2736 -0.4772 1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9954 -0.2123 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3914 0.9112 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4251 0.3077 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1560 0.6198 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5904 1.6610 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 2.7959 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 2.7894 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 1.7424 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 0.5303 -1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 0.9825 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 2.1125 -1.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 0.3461 -0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 0.9229 -0.0867 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8339 -0.0101 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 0.7747 -0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 0.3233 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -0.9071 -0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 1.2795 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 0.7061 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2510 -0.4297 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5548 -0.9481 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6009 0.1478 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0411 0.6703 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8424 -0.2090 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2465 -0.5196 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9162 0.8500 1.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9635 -0.0820 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4304 -0.5625 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9794 0.0458 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4541 -0.6305 -2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5233 -2.0970 -2.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9699 -2.5051 -2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9372 -2.0624 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7182 -2.5599 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7817 -2.0132 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 1.6040 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 2.6200 1.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 3.4884 2.7527 P 0 0 0 0 0 5 0 0 0 0 0 0 0.6278 4.7596 2.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 3.9611 3.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 2.6607 4.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.0961 -4.2299 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.4882 -4.1434 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.5936 -3.2612 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.1232 -1.7660 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8606 -1.7451 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5080 -3.3422 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7408 -3.2567 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4236 -0.8243 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8327 -1.7351 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3921 -1.3196 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8649 -0.2225 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0346 1.1609 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6732 1.6037 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7215 0.5462 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5871 -0.9482 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5028 -1.4029 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1863 -1.0892 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7724 1.2249 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9536 0.7133 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6174 -1.3263 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3077 -0.8158 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0979 1.5651 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9511 1.5629 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8522 -0.4784 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5755 0.0606 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1594 1.9000 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 1.1760 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 3.6310 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0418 3.2619 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9021 3.8031 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 2.9064 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 1.4065 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 2.1358 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 -0.2838 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 0.1475 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 1.8180 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 -0.5246 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -0.8023 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 1.5137 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 2.2352 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4824 0.3428 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4689 1.5106 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3679 -0.1296 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5638 -1.2892 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3014 -1.2274 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8526 -1.8322 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 0.9495 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4847 -0.3287 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1118 0.9476 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5612 1.6532 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3597 -1.1783 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9699 0.3025 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8053 -1.0811 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5883 0.2944 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0631 -0.1671 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4804 -1.6420 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9979 1.1569 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8422 -0.0696 -3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1070 -2.6533 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9673 -2.4215 -3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9944 -3.5943 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2475 -1.9730 -3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9469 -2.4643 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0879 -0.9510 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7383 -2.2756 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8472 -3.6768 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7819 -0.9140 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6365 -2.4088 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7970 -2.3926 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 0.8497 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 2.0980 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 4.8633 2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 2.2954 3.7455 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 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 2 0 28 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 41 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 25 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 39 37 1 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 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 25 89 1 6 26 90 1 0 26 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 47122 1 0 48123 1 0 48124 1 0 52125 1 0 53126 1 0 M END