HMDB0097151 RDKit 3D TG(13:0/13:0/i-22:0) 155154 0 0 0 0 0 0 0 0999 V2000 -0.5107 2.6084 -3.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 4.1121 -4.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 4.8522 -3.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 4.6042 -3.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 5.0317 -4.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 4.7980 -5.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 3.3464 -5.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 2.4977 -6.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 1.0617 -6.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 0.1957 -7.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 0.2959 -6.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -0.5836 -7.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9121 -0.3862 -7.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 0.4836 -6.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -1.0658 -8.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -0.8294 -7.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -1.2748 -6.2821 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6971 -0.5178 -5.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 -0.4092 -4.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 -1.2650 -3.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 -2.4788 -3.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 -0.7800 -1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 -1.1053 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -0.6425 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -1.1262 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -0.8568 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 0.4861 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 1.5447 1.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 2.8475 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.7153 3.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 2.2782 4.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 3.2330 5.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 4.6104 5.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 4.7156 6.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 4.2856 7.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 4.4651 8.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 3.6375 8.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 2.1629 8.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 1.2628 7.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -0.1789 8.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 -1.1642 7.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8697 -0.3865 7.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 -2.6264 -6.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 -3.3292 -5.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -2.6290 -4.9965 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -4.7934 -5.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 -5.4993 -4.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6378 -5.2355 -2.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 -6.0374 -1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 -5.7934 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -6.6413 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 -6.4542 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 -5.0234 2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4897 -4.9254 3.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 -3.5650 4.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8608 -2.4920 3.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.1526 4.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 2.2767 -4.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 2.3851 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 2.0811 -4.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 4.3581 -3.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 4.3787 -5.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 4.6183 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 5.9481 -3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 3.5473 -3.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 5.2189 -2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 4.5372 -5.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 6.1380 -5.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1373 5.3060 -4.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 5.2682 -6.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 3.2135 -5.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 2.9906 -4.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 2.6757 -6.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 2.8383 -7.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 0.9607 -6.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 0.6738 -5.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 -0.8422 -6.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 0.5107 -8.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 1.3542 -7.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -0.0166 -5.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -1.6254 -7.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 -0.2810 -8.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 -1.3146 -8.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 0.2570 -7.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -0.8669 -5.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 0.5153 -6.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 -1.0101 -5.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6108 0.2756 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0521 -1.3846 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 -2.2078 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -0.6977 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 0.3906 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 -1.2245 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -2.2464 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -0.7297 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -1.4473 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -1.4465 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 0.3774 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 0.8502 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 1.8650 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 1.2877 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9201 3.6415 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4921 3.0919 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 3.7507 3.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 2.0132 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 1.2865 4.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 2.1201 5.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 2.8377 6.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 3.3270 4.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2585 5.2238 5.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 5.0952 4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 4.2918 6.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 5.8207 6.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 3.2746 7.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 5.0009 8.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 4.1958 9.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 5.5504 8.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 3.9325 7.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 3.8109 9.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 1.9366 7.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 1.8663 9.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 1.3943 8.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 1.3863 6.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -0.3814 9.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 -1.2873 8.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -2.1565 7.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5401 -0.9537 6.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 0.0124 7.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -0.0183 6.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -1.4991 7.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 -5.0888 -5.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 -5.1712 -6.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 -5.4045 -4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 -6.6082 -4.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -5.4654 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 -4.1670 -2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -7.1321 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 -5.8859 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 -4.7300 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 -6.0694 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 -7.7247 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -6.3877 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -6.7272 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -7.0883 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 -4.8388 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 -4.3066 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2275 -5.6093 4.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 -5.3109 3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 -3.5765 5.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7908 -3.2964 4.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 -2.7011 3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 -2.4754 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1967 -1.1626 4.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -0.3067 3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 -0.9740 5.2057 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 2 0 13 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 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 40 42 1 0 17 43 1 0 43 44 1 0 44 45 2 0 44 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 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 16 83 1 0 16 84 1 0 17 85 1 1 18 86 1 0 18 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 41125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 42130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END