HMDB0064333 RDKit 3D TG(20:0/i-16:0/a-13:0) 158157 0 0 0 0 0 0 0 0999 V2000 7.2137 1.9374 4.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 1.3025 5.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 2.2802 6.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9206 1.6649 7.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 1.1784 8.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 2.3454 7.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 1.8970 8.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 3.1125 7.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 2.8837 7.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 1.9199 7.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 2.0119 5.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 1.9487 4.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 1.9801 3.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 0.9551 2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -0.4789 2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 -1.1930 4.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -2.6678 4.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -3.3684 3.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 -4.8605 3.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 -5.5859 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 -6.8482 2.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -5.0699 1.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -5.9425 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3078 -5.1327 -0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1700 -6.0748 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8756 -5.4635 -2.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3927 -4.7444 -3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 -4.5689 -3.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3645 -4.2188 -4.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 -3.4214 -5.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 -2.1202 -4.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 -1.4758 -6.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 -0.1255 -6.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 0.8872 -5.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 2.2386 -5.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.2734 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 4.6442 -4.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 5.6092 -4.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 5.2259 -6.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 6.6006 -5.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 -4.0942 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 -2.7657 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 -2.6451 -0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 -1.5913 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 -0.2746 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 0.0548 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 1.3820 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 1.4736 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 0.4578 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 0.5737 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.5013 -2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 -0.3996 -1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -1.4194 -2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 -1.3796 -3.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 -2.4508 -4.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2487 -2.3251 -4.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8753 -1.0123 -4.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -3.4248 -4.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4949 3.0177 4.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0673 1.4206 3.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 1.8899 3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8353 1.0756 5.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 0.4066 5.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2724 2.5613 6.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6319 3.2248 6.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6418 0.8168 8.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1455 2.3958 8.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 0.3409 7.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 0.7969 9.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 2.6659 6.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 3.1387 8.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 1.0857 7.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 1.4714 9.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 3.7616 8.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 3.7127 7.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 2.7187 9.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 3.8978 7.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 0.8417 7.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 1.9543 7.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 2.9278 5.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 1.1722 5.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 2.9520 5.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 1.2078 5.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 1.9416 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 2.9841 3.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 1.2683 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 1.0859 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -0.6408 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 -1.0128 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 -1.0758 4.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 -0.7926 4.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -3.1259 5.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 -2.7158 3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -3.0140 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -3.1982 3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 -5.2336 4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 -5.0264 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -6.7548 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 -6.3370 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -4.7629 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 -6.8639 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 -6.6415 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8501 -5.1467 -4.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 -3.7233 -3.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6193 -3.1251 -6.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 -3.9839 -6.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3961 -2.1932 -4.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 -1.4560 -4.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 -1.4414 -6.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 -2.1596 -6.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -0.1038 -5.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 0.2237 -7.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3997 0.5995 -4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8446 0.9929 -6.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 2.2177 -4.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 2.5605 -6.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 2.9798 -3.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1394 3.3638 -5.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 4.7257 -4.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4881 5.8223 -5.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 6.5777 -3.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2336 5.1861 -3.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 4.5385 -6.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2035 5.2979 -6.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 6.7830 -4.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 6.7020 -6.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 7.4023 -6.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1986 -1.6819 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.6080 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 0.5185 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -0.1677 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 0.1238 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 -0.7715 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 2.1460 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 1.6100 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 2.4775 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 1.3615 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 0.5829 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -0.5429 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 0.4683 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 1.5445 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -0.3118 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 -1.5085 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 0.6055 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -0.5087 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -2.4481 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 -1.1911 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8776 -1.6703 -4.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -0.3950 -4.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 -2.3557 -5.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -3.4713 -4.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3456 -2.4109 -2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7339 -0.8310 -3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 -1.1386 -5.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.1628 -4.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 -3.5812 -5.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 -3.0703 -4.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0610 -4.3497 -3.9829 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 2 0 20 22 1 0 22 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 37 39 1 0 39 40 1 0 24 41 1 0 41 42 1 0 42 43 2 0 42 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 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 23 98 1 0 23 99 1 0 24100 1 6 25101 1 0 25102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 38120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 40127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END