HMDB0064243 RDKit 3D TG(i-20:0/12:0/a-17:0) 158157 0 0 0 0 0 0 0 0999 V2000 4.0661 -4.1208 4.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -5.5620 4.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -5.8580 5.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -5.5857 7.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -4.2666 7.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 -3.7937 6.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -2.3838 6.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 -2.0161 5.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 -2.9045 6.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -2.5283 5.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 -2.7139 3.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -2.3777 2.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -1.9035 2.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 -2.6132 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 -2.3819 0.1514 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8284 -1.4287 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 -0.1589 -0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 0.6609 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 0.3046 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 1.9848 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 2.7826 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8731 4.0834 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 3.9315 2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 5.3136 3.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 5.2429 5.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 4.5542 5.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 5.0383 5.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 5.1510 4.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 3.8617 3.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 2.8638 4.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 1.5974 3.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 1.8110 2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 0.4956 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 0.4752 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 0.7437 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 2.0307 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 3.2341 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 1.9860 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 -3.6239 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -4.3509 -1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 -5.5087 -1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 -5.7864 -2.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 -6.3671 -2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -5.7527 -2.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -4.7698 -3.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 -3.5276 -3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 -2.6071 -4.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 -3.2269 -6.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 -2.3027 -7.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 -0.9972 -7.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -1.1592 -7.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 0.1654 -7.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 1.1189 -8.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 2.4155 -8.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 3.3285 -7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 3.7776 -6.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 3.0745 -5.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 3.0999 -6.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 -3.4369 5.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 -3.8822 3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 -3.8512 3.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 -6.0898 4.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 -6.0443 3.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 -6.9895 6.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4606 -5.4182 6.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -5.9769 8.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 -6.3737 7.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 -3.4868 7.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 -4.3271 8.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 -4.4203 6.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 -4.0084 5.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 -2.3593 7.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 -1.6627 6.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 -0.9328 6.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -2.1141 4.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -2.9600 7.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 -3.9623 5.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -3.1571 5.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -1.4749 5.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 -3.7712 3.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -2.0775 3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 -1.9107 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -1.8253 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 -1.3300 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 1.8705 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 2.5078 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 3.0392 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8799 2.2128 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 4.7834 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 4.6017 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 3.1991 3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 3.6169 3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 5.9045 3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.8350 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 6.2522 5.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 4.6602 5.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 3.4624 5.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 4.4028 6.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 6.0286 6.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 4.3563 6.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 5.5315 4.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 5.9031 3.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 3.4371 3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 4.1112 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 2.6106 5.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 3.2802 5.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 1.3093 3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 0.7698 4.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 2.5491 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 2.2113 2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 0.1387 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 -0.2430 2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 -0.5723 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 1.1176 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8257 -0.0584 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 0.4834 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 2.1831 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 3.0158 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 3.6453 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 4.0644 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8558 1.0346 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 2.8924 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4886 2.1048 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 -4.2738 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -3.3109 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 -7.2572 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -6.8648 -3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 -5.3262 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -6.5963 -2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -5.2739 -4.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 -4.4596 -3.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -3.7793 -3.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -3.0288 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -1.6275 -4.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 -2.3926 -4.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 -4.1479 -6.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -3.4922 -6.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -2.8704 -8.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 -2.1019 -7.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -0.3698 -8.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 -0.4552 -6.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 -1.6993 -8.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -1.8351 -6.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 0.5581 -6.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 -0.0878 -7.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 0.5960 -9.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6584 1.2214 -8.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 2.2036 -8.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 2.9991 -9.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 4.3284 -7.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 4.4279 -5.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5189 4.4330 -7.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 2.9751 -6.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 4.0020 -5.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 2.2523 -5.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0131 4.1570 -6.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0131 2.4101 -6.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2651 2.8066 -5.2352 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 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 1 0 26 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 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 15 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 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 55 57 1 0 57 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 15 82 1 1 16 83 1 0 16 84 1 0 20 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 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 37118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 43126 1 0 43127 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 56151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END