HMDB0115671 RDKit 3D PA(22:0/i-15:0) 128127 0 0 0 0 0 0 0 0999 V2000 -17.6830 0.9902 -2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3856 0.2370 -3.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6346 0.0351 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3428 -0.7297 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6324 -0.9030 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3320 -1.6237 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2960 -0.9371 -1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9956 -1.7122 -1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4140 -1.8294 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1209 -0.5345 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1053 0.2796 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 -0.3889 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 -0.6767 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 0.5906 1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5923 0.3551 2.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 -0.2885 3.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 0.5447 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -0.1712 2.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 0.6159 1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 0.8622 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 1.6600 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 0.8852 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 -0.3125 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 1.4167 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 0.7895 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 0.3716 1.4003 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1560 1.4809 2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 2.4424 2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 3.6587 3.4680 P 0 0 0 0 0 5 0 0 0 0 0 0 5.8226 4.8420 3.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 4.1531 3.6225 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 3.1191 4.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 -0.2461 1.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -1.5661 2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5284 -2.1394 2.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 -2.2568 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8844 -1.5079 3.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3037 -0.1745 2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0013 -0.2573 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2081 -1.0983 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0948 -1.3333 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6126 -2.0677 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4892 -1.5733 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5143 -0.2162 -2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5405 0.1597 -3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9669 0.1311 -2.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7733 0.6108 -4.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3071 2.0081 -4.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2528 0.6117 -3.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4369 1.9149 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1323 1.1911 -3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3644 0.3374 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6361 -0.7754 -3.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7606 0.8040 -3.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3783 1.0160 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2108 -0.5453 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7492 -0.2410 -2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6244 -1.7380 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4221 0.0977 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2669 -1.4400 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9721 -1.7072 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4252 -2.6626 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1871 0.1255 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6978 -0.9915 -2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2132 -2.7103 -2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2762 -1.2159 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4589 -2.3988 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0924 -2.4488 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7961 -0.7784 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0242 0.1074 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0404 1.3179 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4471 0.3791 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 0.3284 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7504 -1.3093 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 -1.4700 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 -1.0774 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2952 1.2394 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9857 1.2285 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 1.3331 3.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3389 -0.2874 3.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -0.4300 4.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -1.2854 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 0.7507 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 1.5073 2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 -0.3583 3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9417 -1.1555 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 1.6246 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 0.0934 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 1.4251 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -0.1356 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 2.6314 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 1.7890 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 1.5082 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0749 -0.1377 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 -0.3704 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 1.0880 3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 2.0148 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 3.3904 3.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 3.3288 5.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 -3.1973 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 -2.6358 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 -1.2857 4.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6906 -2.1673 3.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 0.5611 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 0.2275 3.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3103 -0.5196 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2950 0.8204 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8862 -2.1018 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7733 -0.6563 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0228 -1.8601 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5249 -0.3120 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1824 -3.0729 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4605 -2.5368 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4955 -1.8538 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4992 -2.2984 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5440 0.5812 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4968 -0.0145 -2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3498 1.2074 -3.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4057 -0.4672 -4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3304 -0.8674 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2194 0.8312 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5744 -0.1219 -4.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1410 2.6161 -4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8947 2.5150 -3.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5225 1.9207 -5.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7856 0.1663 -4.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4819 0.0160 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6428 1.6515 -3.6289 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 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 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 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 47 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 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 20 89 1 0 20 90 1 0 21 91 1 0 21 92 1 0 25 93 1 0 25 94 1 0 26 95 1 1 27 96 1 0 27 97 1 0 31 98 1 0 32 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 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 47122 1 0 48123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 49128 1 0 M END