HMDB0115773 RDKit 3D PA(a-25:0/i-22:0) 158157 0 0 0 0 0 0 0 0999 V2000 8.2316 0.8969 8.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1426 0.9871 7.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5774 1.9228 6.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8661 1.3881 6.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5240 1.8963 5.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 2.3362 6.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 2.2183 4.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 2.6064 5.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 1.7755 6.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 2.1934 6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 1.3696 7.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 -0.0849 7.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -0.5955 6.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -0.3142 6.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 -0.9357 5.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 -0.4403 3.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 -1.2078 2.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 -0.6536 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 -1.3970 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -2.8514 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4118 -2.9183 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 -4.3060 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 -5.0679 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 -6.4522 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -6.3542 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -7.3433 0.8273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -5.1455 1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -4.9275 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 -3.4317 1.4953 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7966 -3.1645 2.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 -3.9596 3.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1027 -3.6808 5.3793 P 0 0 0 0 0 5 0 0 0 0 0 0 4.3154 -3.6610 6.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 -4.9177 5.9108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 -2.2070 5.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -2.6592 0.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 -1.8355 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -1.7414 -0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -1.0673 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 -0.2085 -2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 0.4387 -3.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9478 1.2706 -2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 1.8482 -3.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 0.7519 -4.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7873 1.4082 -5.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 0.2965 -5.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -0.4625 -6.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 0.1721 -8.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 0.4786 -9.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 1.3388 -9.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 2.7284 -8.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 3.6760 -8.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0031 3.5265 -7.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9339 2.3652 -7.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9582 2.5976 -6.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8849 1.4091 -6.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9470 1.3868 -5.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3354 1.3552 -4.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9837 2.4518 -5.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2341 1.1323 8.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2755 -0.1427 9.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0196 1.5380 9.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0205 -0.0228 7.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2443 1.3569 8.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7315 2.9565 7.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7633 1.7617 6.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8851 1.6035 5.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7854 0.2661 6.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8972 2.6395 4.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 0.9080 5.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 3.4205 6.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 1.7071 6.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 1.1654 4.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 2.8465 4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 3.6678 5.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 2.5360 4.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 0.7193 5.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 1.7221 7.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 3.2466 6.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 2.1664 5.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 1.7690 7.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 1.5705 8.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -0.4785 7.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -0.5629 8.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 -0.1231 5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -1.7030 6.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.8118 7.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 0.7799 6.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 -0.9039 5.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -2.0416 5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 0.6402 3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -0.5803 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 -1.0113 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 -2.2676 2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 0.3781 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -0.4961 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4325 -1.3220 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -0.9342 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 -3.4154 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 -3.3097 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 -2.5003 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -2.2336 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 -4.2560 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -4.8312 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -5.0971 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -4.5489 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 -7.0651 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -6.9648 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -5.0803 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 -5.4764 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 -3.2704 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 -3.5041 3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 -2.1174 3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -4.5412 6.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -2.0896 4.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -1.7767 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -0.4310 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 0.6011 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 -0.7888 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 1.0161 -4.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.4306 -3.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 0.6813 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 2.0605 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 2.5087 -4.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 2.4668 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 0.0977 -3.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 0.1285 -4.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 1.8394 -4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 2.1995 -5.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -0.4025 -5.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 0.7271 -6.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -1.3295 -7.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -1.0280 -6.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 1.0218 -7.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -0.5901 -8.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 0.8410 -10.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 -0.5510 -9.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 1.4696 -10.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 0.8579 -8.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 3.1606 -9.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 2.7805 -7.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 4.7109 -8.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 3.7779 -9.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 3.5231 -6.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6598 4.4732 -7.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 1.4508 -7.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4434 2.3177 -8.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4167 2.6915 -5.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5062 3.5128 -6.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4096 1.5028 -7.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2931 0.4795 -6.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4939 0.4029 -5.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3039 2.3824 -3.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8687 0.6348 -3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3007 0.9771 -4.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8271 2.1801 -4.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4100 2.3994 -6.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6434 3.4457 -5.2597 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 3 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 1 0 15 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 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 2 0 32 34 1 0 32 35 1 0 29 36 1 0 36 37 1 0 37 38 2 0 37 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 21101 1 0 21102 1 0 22103 1 0 22104 1 0 23105 1 0 23106 1 0 24107 1 0 24108 1 0 28109 1 0 28110 1 0 29111 1 1 30112 1 0 30113 1 0 34114 1 0 35115 1 0 39116 1 0 39117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 42122 1 0 42123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 0 53145 1 0 54146 1 0 54147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 57152 1 0 58153 1 0 58154 1 0 58155 1 0 59156 1 0 59157 1 0 59158 1 0 M END