HMDB0263947 RDKit 3D PA(18:2(9Z,11Z)/18:1(9Z)-O(12,13)) 118118 0 0 0 0 0 0 0 0999 V2000 17.5791 -3.4239 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3954 -2.4817 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8900 -1.0810 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7821 -0.0705 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8741 -0.3144 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7507 0.7235 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8927 0.4313 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6274 0.1521 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9031 0.0920 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6290 -0.1960 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7577 -0.5038 -1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6111 0.4535 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7252 0.4907 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 -0.8634 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 -0.9838 1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 -0.3718 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 1.0695 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 1.3418 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 0.4039 1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 2.5888 0.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 2.9169 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 2.1225 -0.3884 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4179 2.3498 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 1.5155 -2.6975 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 1.8929 -4.0318 P 0 0 0 0 0 5 0 0 0 0 0 0 0.6629 3.2970 -4.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 0.7625 -5.2624 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 1.8615 -3.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 2.3361 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 1.3008 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 0.2048 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 1.5765 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 0.4068 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8671 -0.0487 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 1.0818 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7238 1.4825 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6677 0.3440 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1057 0.7263 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9489 -0.4661 2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6427 -1.0066 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6659 -0.5188 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0812 -0.1255 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7554 0.8538 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1134 -0.4182 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3674 -1.0771 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3033 -1.3106 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5542 -1.9765 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2758 -1.1465 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5299 -1.9320 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2610 -4.4617 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0439 -3.4387 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3363 -3.1298 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7239 -2.5860 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8188 -2.7576 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5883 -0.8886 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5381 -1.0187 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2707 0.9240 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2026 -0.0243 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4331 -0.2346 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4212 -1.3410 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2835 1.6989 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2168 0.6829 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3340 0.4461 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1078 -0.0449 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4071 0.2965 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1741 -0.2179 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3269 -0.5187 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3579 -1.5496 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0013 1.4960 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9968 0.2362 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 1.3315 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4018 0.7384 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0364 -1.5614 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -1.2606 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 -2.1110 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -0.6235 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 -0.6535 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -0.9770 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 1.2158 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 1.7742 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 2.7876 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 3.9974 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 1.0504 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 2.0916 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 3.4192 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -0.0804 -4.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 1.0400 -3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 1.8148 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 2.5057 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7232 -0.4281 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0392 0.6771 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 -0.2547 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 -0.9760 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 1.9361 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 0.6949 3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8471 1.9734 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9935 2.2622 2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3830 -0.5261 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 -0.0057 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3857 1.4755 2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2577 1.2640 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9800 -0.8980 3.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2512 -1.8928 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4011 -1.4017 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9321 0.2350 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3469 -0.3357 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8333 -0.6682 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0317 -2.0914 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7770 -0.5503 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7960 -1.9944 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5071 -0.3804 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2305 -2.2264 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2317 -2.9541 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5619 -0.1788 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7086 -0.9192 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6727 -1.8519 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3968 -3.0256 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3806 -1.4885 -0.4200 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 2 0 8 9 1 0 9 10 2 0 10 11 1 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 2 0 18 20 1 0 20 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 25 28 1 0 22 29 1 0 29 30 1 0 30 31 2 0 30 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 2 0 40 41 1 0 41 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 1 0 44 42 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 9 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 21 81 1 0 21 82 1 0 22 83 1 1 23 84 1 0 23 85 1 0 27 86 1 0 28 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 44107 1 0 45108 1 0 45109 1 0 46110 1 0 46111 1 0 47112 1 0 47113 1 0 48114 1 0 48115 1 0 49116 1 0 49117 1 0 49118 1 0 M END