HMDB0116102 RDKit 3D CDP-DG(a-17:0/a-21:0) 163164 0 0 0 0 0 0 0 0999 V2000 8.6292 8.6948 -2.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5748 8.0040 -3.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3733 7.7256 -2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8049 6.8275 -1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 7.0828 -3.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 5.7611 -3.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 5.1247 -4.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 4.8054 -3.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 3.8323 -2.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 3.5244 -1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 2.5375 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 2.3091 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 1.3280 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 1.7075 2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 0.6981 3.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 -0.6361 2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 -1.7529 3.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -2.2541 4.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -1.3826 5.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 -2.0409 6.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 -2.4333 5.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 -2.1854 4.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9753 -3.0693 6.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 -3.4434 5.6366 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2625 -2.4848 5.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9063 -1.2136 5.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 -0.0840 5.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7481 -0.0676 6.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 1.1663 4.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 1.3102 3.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 2.5211 2.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7819 2.5413 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2952 3.6746 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0035 3.5684 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 4.5769 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 4.5415 -2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 3.2395 -2.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 2.8172 -3.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 1.4875 -4.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 0.9646 -5.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 1.8945 -6.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 2.1396 -7.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 1.4146 -7.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 0.0628 -8.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 -4.8566 5.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -5.5607 4.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -7.1895 4.6794 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.2293 -7.9984 5.7799 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 -7.3720 4.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 -7.7549 3.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -8.1905 2.9948 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.1482 -7.9122 4.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -9.8399 2.5633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -7.2896 1.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -7.9890 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 -7.2680 0.2132 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0194 -6.9352 -0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 -6.0972 -1.6616 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0241 -5.2862 -2.5225 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -5.4178 -2.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 -4.6458 -3.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 -3.6754 -4.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -2.8755 -5.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 -3.5454 -4.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 -4.3119 -3.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -4.0933 -3.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -5.3308 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 -5.5345 -1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -5.9933 0.6563 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6319 -5.2214 1.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1385 9.4627 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0857 7.9551 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3510 9.2348 -3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 8.6075 -4.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0213 7.0202 -3.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 8.6512 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 6.2856 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5879 6.0906 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2147 7.4137 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4153 6.8899 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 7.7908 -4.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 5.1327 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5003 5.9815 -4.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 5.7884 -5.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 4.1897 -5.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 5.7387 -3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 4.3085 -4.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 4.1874 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 2.8810 -3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 4.5028 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 3.1080 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 1.6183 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 2.9991 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 3.2824 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 1.9800 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 1.0793 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 0.3743 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 1.8430 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 2.7094 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 0.7553 3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 1.0846 4.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 -0.9422 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 -0.5082 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 -2.6292 3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 -1.5946 4.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -2.7977 4.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -3.1495 5.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 -1.2279 6.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 -0.3782 5.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -2.8977 7.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 -1.3118 7.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 -3.1379 4.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1311 -2.8462 5.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -2.4746 7.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 1.1445 4.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4033 2.0811 5.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 0.3824 2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7917 1.4101 3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 2.5424 2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 3.4419 3.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 1.5918 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8756 2.5380 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5261 4.6204 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1927 3.6271 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0894 3.6757 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8825 2.5266 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 4.4295 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 5.5997 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 5.3223 -2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 4.8222 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 3.3494 -2.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 2.3928 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 3.5736 -4.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5261 2.7601 -3.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 1.5209 -4.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 0.7291 -3.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 0.7829 -5.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 -0.0274 -5.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 2.8713 -6.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 3.1919 -7.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 1.7527 -6.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8412 1.5503 -8.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 2.1194 -8.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3291 1.3786 -7.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -0.7249 -7.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 0.1040 -9.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 -0.2827 -9.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 -4.9139 4.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -5.3321 6.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -6.9938 3.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 -10.3097 3.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 -8.9272 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -8.2503 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -7.9482 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 -6.6918 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -6.1945 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1704 -4.8274 -3.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 -2.4174 -4.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 -2.7195 -6.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -4.2479 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -6.4708 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 -6.1507 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -4.4461 1.8155 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 43 44 1 0 24 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 1 0 62 64 2 0 64 65 1 0 65 66 2 0 58 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 56 1 0 65 59 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 2 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 24112 1 6 25113 1 0 25114 1 0 29115 1 0 29116 1 0 30117 1 0 30118 1 0 31119 1 0 31120 1 0 32121 1 0 32122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 42140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 49150 1 0 53151 1 0 55152 1 0 55153 1 0 56154 1 6 58155 1 6 60156 1 0 61157 1 0 63158 1 0 63159 1 0 67160 1 0 68161 1 0 69162 1 1 70163 1 0 M END