HMDB0063463 RDKit 3D TG(19:0/i-22:0/i-17:0) 185184 0 0 0 0 0 0 0 0999 V2000 -0.9275 8.3745 -5.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 8.3626 -5.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 8.0713 -3.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 6.7084 -3.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 6.4052 -2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 5.0670 -2.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 4.7416 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 5.7834 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 5.8982 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 4.6471 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4278 4.9044 -1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3864 3.7286 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8307 2.4673 -1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7076 1.2957 -1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0561 0.6392 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6575 1.3929 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0789 0.5900 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1075 -0.1894 2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4792 -1.3598 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2510 -2.3868 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1691 -1.5510 1.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7793 -2.8412 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -2.8968 0.4254 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9347 -4.3589 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 -4.4999 0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -5.7766 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 -6.7406 0.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 -6.0581 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 -6.2063 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 -6.5011 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -6.6737 -1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 -5.4653 -2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -4.2575 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4077 -4.5000 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -3.1993 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 -3.2490 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 -4.3077 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -4.0551 2.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -5.0002 3.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -6.4390 3.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 -7.2093 4.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 -6.7096 5.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -8.6898 4.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0738 -2.2085 -0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -1.1920 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -0.7091 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 -0.6526 -2.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 0.3857 -2.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -0.0665 -2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 1.1313 -2.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 0.8199 -2.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 2.0602 -2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 1.9910 -2.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 1.7950 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 1.7457 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 1.5540 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0726 2.5673 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 2.9692 1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8324 1.8817 2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 2.4712 2.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 3.5046 3.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 3.2439 4.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 2.2699 5.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4398 0.8731 5.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 -0.0925 6.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 -1.4991 5.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 -0.0963 7.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 8.7152 -5.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 9.0269 -6.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 7.3251 -6.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 7.6275 -5.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 9.3903 -5.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 8.8517 -3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 8.0864 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 6.6808 -4.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 5.9618 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 7.2232 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 6.3231 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 4.2963 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 4.9839 -2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 3.7350 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 4.7806 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 5.4548 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 6.7643 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 6.7206 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 6.2293 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5709 3.8007 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 4.3971 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2370 5.1299 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9570 5.7538 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9328 3.6862 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2024 4.0680 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6689 2.7040 -3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 2.2725 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2921 0.4673 -2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6633 1.5603 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1808 0.0571 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7805 -0.1963 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9072 2.1275 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5213 2.0370 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6511 1.2345 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8992 -0.1538 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5181 -0.4135 3.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2397 0.5258 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5107 -3.0716 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9437 -3.5341 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -2.4457 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 -4.9198 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 -4.8111 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -7.0103 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -5.2993 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 -7.1171 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -5.3679 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -5.7607 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -7.4700 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 -6.8869 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -7.5215 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 -5.6743 -3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 -5.2146 -3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -3.4114 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 -3.9551 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 -5.2808 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 -4.7780 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -2.4149 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 -2.9129 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 -2.2314 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 -3.3860 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -4.2303 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -5.2965 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -3.0233 2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -3.9994 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -4.6710 4.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 -4.9139 4.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -6.6620 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 -6.8274 2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 -6.9977 5.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 -6.2359 4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -7.5423 5.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 -5.9182 6.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -9.0582 4.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -9.0380 3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8944 -9.2297 5.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 -0.2574 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 -1.5539 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 0.7092 -3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 1.2627 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -0.9380 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -0.3427 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 1.9626 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 1.3477 -3.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 -0.0497 -3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 0.6804 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 2.9080 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 2.2309 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2954 2.9470 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 1.1608 -3.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 0.7975 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7514 2.5702 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1129 0.9339 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1457 2.7030 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 0.5230 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3970 1.4115 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 2.2986 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 3.5248 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 3.6025 2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 3.7129 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 1.4112 3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 1.0795 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 3.0678 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 1.7057 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 4.3836 3.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 3.9674 3.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 4.2673 5.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 2.9815 4.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 2.6501 6.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 2.4042 6.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 0.7719 4.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 0.5328 5.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 0.1641 6.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9923 -1.7533 5.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 -1.5998 4.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 -2.1820 6.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -1.1222 8.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 0.6019 8.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 0.0535 7.5772 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 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 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 23 44 1 0 44 45 1 0 45 46 2 0 45 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 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 65 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 22105 1 0 22106 1 0 23107 1 1 24108 1 0 24109 1 0 28110 1 0 28111 1 0 29112 1 0 29113 1 0 30114 1 0 30115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 42137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 43142 1 0 47143 1 0 47144 1 0 48145 1 0 48146 1 0 49147 1 0 49148 1 0 50149 1 0 50150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END