HMDB0114964 RDKit 3D PA(18:2(9Z,12Z)/22:0) 133132 0 0 0 0 0 0 0 0999 V2000 -15.3518 0.8300 2.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3454 0.0730 1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9615 -0.9964 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1814 -0.8441 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7892 -0.3900 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4256 0.9366 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5441 1.2191 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7518 0.3141 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3166 0.3708 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5874 1.1082 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9198 2.0967 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2671 1.7734 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7081 0.5183 -2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4548 -0.8036 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1638 -1.4715 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9295 -0.8242 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3137 0.1676 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 0.7830 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 1.5015 -2.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7347 0.6164 -0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 1.1898 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 0.6955 -0.3812 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1991 -0.8087 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 -1.3092 -0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -2.9858 -0.6887 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2110 -3.4350 0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -3.5974 0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -3.6432 -2.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 1.2907 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 2.0020 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 2.0685 -1.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 2.6088 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 1.6558 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.5266 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -0.5418 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 -1.1915 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 -2.2853 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 -1.9196 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 -0.9219 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 -0.5501 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2287 -1.7466 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4764 -1.5984 2.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6367 -0.8611 1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5269 0.5699 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9115 1.1076 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5058 0.4203 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8699 1.0834 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5461 0.4282 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8775 1.1129 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6368 0.5228 -2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9440 1.2730 -2.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7547 1.1277 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4283 0.2752 2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1304 1.7955 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7806 1.0487 3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0823 -0.3619 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0385 0.8367 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4182 -1.8282 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9447 -1.5478 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2502 -1.8601 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7513 -0.1561 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4202 -0.5348 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1777 -1.1999 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9353 1.7858 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4457 2.3155 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0233 0.4169 2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0351 -0.7813 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7355 -0.3238 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4549 0.9399 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4737 3.1056 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9732 2.2283 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5328 2.6377 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2021 1.9391 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8727 0.5682 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4146 0.5718 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9158 -0.9380 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1881 -1.5585 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9953 -1.9146 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2735 -2.4926 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 -1.6452 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9453 -0.4137 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8675 -0.5254 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9248 0.8877 -2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 0.8424 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 2.2938 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 0.8916 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 -1.2921 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -1.0952 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 -3.6224 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 -3.2264 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 3.0607 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 3.4725 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 1.2873 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 2.2171 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 0.0596 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 0.9453 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 -0.0646 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -1.3371 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -1.6078 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -0.3776 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -2.6812 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5201 -3.1062 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 -2.8843 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -1.6352 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 0.0434 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -1.3261 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8385 0.2874 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9715 -0.1057 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3461 -2.3469 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5555 -2.4447 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8620 -2.6603 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 -1.2569 3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4391 -0.9314 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0861 -1.4642 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9293 0.7574 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1944 1.1519 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7269 2.1706 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 1.1503 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9002 0.5972 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6309 -0.6726 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7499 2.1542 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4700 0.8355 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8868 0.6240 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6364 -0.6488 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4483 1.0474 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6584 2.1968 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8722 -0.5340 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0521 0.4978 -3.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7735 2.3546 -3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4935 0.8680 -3.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4592 0.1488 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8148 1.1275 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4879 1.9739 -0.9588 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 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 1 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 49 50 1 0 50 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 21 84 1 0 21 85 1 0 22 86 1 6 23 87 1 0 23 88 1 0 27 89 1 0 28 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 46119 1 0 46120 1 0 47121 1 0 47122 1 0 48123 1 0 48124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 51129 1 0 51130 1 0 52131 1 0 52132 1 0 52133 1 0 M END