HMDB0262986 RDKit 3D PA(14:0/PGJ2) 111111 0 0 0 0 0 0 0 0999 V2000 14.1922 3.1119 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7279 2.0992 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3864 0.7610 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2898 0.8109 -1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9921 1.3460 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5030 0.4785 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1995 0.9639 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0737 0.9859 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 1.4963 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 1.5441 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 2.0423 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 2.1103 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 0.7145 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -0.2117 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 -1.4393 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 0.2788 1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -0.3055 2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.2828 2.3529 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1182 -2.6634 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 -3.1645 2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 -4.7355 1.5175 P 0 0 0 0 0 5 0 0 0 0 0 0 3.2700 -4.7178 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -5.6720 2.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -5.4150 1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 -0.7955 1.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 -0.5821 2.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -0.8394 4.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -0.0865 2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 -0.0884 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -1.4874 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 -2.3976 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6964 -2.9995 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8265 -2.8159 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1830 -2.2872 -1.7155 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2484 -3.2400 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7476 -2.8438 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0647 -1.6218 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 -1.2038 1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5873 -1.0217 -1.0094 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7507 -0.4447 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9288 -0.2618 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1146 0.3031 -1.8498 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0562 -0.6968 -2.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7079 1.5084 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1375 1.1655 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6791 2.3111 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8829 3.0134 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7995 3.7205 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9833 3.7936 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3540 3.7981 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6599 2.6688 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5400 1.9351 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8584 2.4698 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2760 0.3001 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0973 0.0733 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5984 1.3036 -2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0885 -0.2627 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2433 1.2391 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0654 2.3818 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4116 -0.5873 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2326 0.4955 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3772 1.9741 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9505 0.2991 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8278 -0.0607 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2839 1.6431 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0490 2.4725 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6323 0.7582 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8361 2.2867 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 0.5290 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 1.4931 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 3.1081 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 2.7599 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3678 2.4283 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 0.3521 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9287 0.8073 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 -0.7339 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 0.5452 2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -1.4273 3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 -3.3862 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -2.7794 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 -5.1659 3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -4.9833 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 0.9630 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 -0.6198 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 0.2505 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 0.6210 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7865 -1.8728 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 -1.3594 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 -2.5586 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4178 -3.6880 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8146 -3.8704 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 -2.2998 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2020 -2.1515 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5253 -4.0943 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5357 -3.3653 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7978 -0.3265 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6200 -0.1708 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0208 -0.5557 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8261 0.7003 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7674 -1.5665 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6085 1.7510 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9980 2.3328 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9793 0.4041 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3353 0.6172 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8495 1.9501 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8789 3.1111 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2377 3.7139 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7216 2.2434 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2941 4.7418 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7527 3.9366 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3689 3.1895 -1.5557 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 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 21 24 1 0 18 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 39 34 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 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 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 17 76 1 0 17 77 1 0 18 78 1 1 19 79 1 0 19 80 1 0 23 81 1 0 24 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 6 35 94 1 0 36 95 1 0 39 96 1 1 40 97 1 0 41 98 1 0 42 99 1 6 43100 1 0 44101 1 0 44102 1 0 45103 1 0 45104 1 0 46105 1 0 46106 1 0 47107 1 0 47108 1 0 48109 1 0 48110 1 0 48111 1 0 M END