HMDB0267984 RDKit 3D PA(i-18:0/18:2(10E,12Z)+=O(9)) 120119 0 0 0 0 0 0 0 0999 V2000 -15.7891 0.5517 -2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5389 -0.6518 -1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4833 -0.2792 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0321 0.8613 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0957 1.3548 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7717 0.3195 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5624 -0.0877 2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4088 0.4260 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1810 -0.0109 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0586 0.5445 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2126 1.4708 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7181 -0.0058 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5976 0.6185 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6193 0.5427 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6960 -0.6802 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7721 -1.7921 -1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4747 -2.7002 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 -2.2793 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 -1.6648 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -1.5740 -0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 -1.1733 1.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -0.6079 1.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4697 -1.4090 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -0.8779 2.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -0.7202 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -1.0640 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 -0.1539 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -0.0943 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 -1.4169 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 -2.4049 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9086 -1.9267 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 -1.6798 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1147 -1.2246 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1605 0.0421 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5853 0.3960 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3704 0.5965 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7976 0.9420 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5946 1.1438 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0468 1.4846 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6917 0.3594 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1239 0.7300 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7157 -0.4307 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1436 1.9648 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 0.8564 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 1.5395 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 3.1922 1.2233 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.6889 3.7142 0.9419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 4.0184 0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 3.5355 2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9376 1.2608 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6741 1.1273 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8964 0.1777 -3.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4469 -0.9307 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1209 -1.5117 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5945 0.0694 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2350 -1.1430 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9761 0.5629 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1880 1.7190 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7189 2.1233 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2976 1.9127 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6413 -0.1091 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4277 -0.8689 2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5084 1.1976 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0485 -0.7783 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5528 0.2473 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7158 -1.1158 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 0.4480 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 1.7635 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3755 1.3303 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6454 1.0753 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7935 -0.3257 -2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7561 -1.1565 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0693 -2.5137 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 -1.4713 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3662 -3.3983 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 -3.4868 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 -3.3087 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 -1.7505 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 -0.6847 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 -2.4699 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -1.4170 3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 0.8796 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 -0.7367 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 0.4693 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 0.5291 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -1.8720 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -1.2684 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -2.6880 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -3.3279 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4669 -2.6770 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 -1.0195 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 -2.6407 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 -0.8759 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6272 -2.0568 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5641 -1.0502 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6883 0.8837 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6099 -0.0320 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0131 -0.4240 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5674 1.3361 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0201 1.4673 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 -0.2609 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1467 0.0894 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7729 1.8460 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5633 0.2484 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1685 2.0379 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0549 2.4169 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5849 1.5498 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6713 -0.5862 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1778 0.1310 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6970 0.8767 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9357 -1.2968 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9177 -0.7604 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6122 -0.0489 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4070 2.8315 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9155 1.8848 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1335 2.1395 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 1.1946 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 1.0836 2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 3.3370 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 4.5150 2.9798 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 2 0 9 10 1 0 10 11 2 0 10 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 1 0 19 20 2 0 19 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 27 28 1 0 28 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 41 42 1 0 41 43 1 0 22 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 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 7 62 1 0 8 63 1 0 9 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 22 79 1 6 23 80 1 0 23 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 42111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 48119 1 0 49120 1 0 M END