HMDB0065522 RDKit 3D TG(i-20:0/a-21:0/8:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 -5.8485 -7.8590 -3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 -7.9594 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -7.9311 -3.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -8.0439 -2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -6.9599 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 -7.2413 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 -6.3140 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -4.9042 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 -4.0671 0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -4.4822 -0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -3.1203 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 -2.9288 -1.3884 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1987 -3.6268 -2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 -3.1831 -3.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -1.9182 -3.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.9917 -3.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.6001 -4.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -1.1608 -3.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 -0.8937 -4.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -0.4746 -3.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 -1.4889 -2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6802 -1.0684 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9928 -2.0730 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2407 -1.9045 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4126 -0.6226 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2613 -0.3971 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4439 0.8007 2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6696 2.1038 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7538 2.8624 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4547 3.3267 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 2.3835 1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 1.5873 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 0.6846 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.1144 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 -0.2935 2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -3.3584 -0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 -2.5706 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 -1.3718 -0.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 -3.0985 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 -2.1749 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2365 -0.8571 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 -0.8697 2.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 0.5870 3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 0.7940 4.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 2.3373 4.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 2.6830 6.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 4.0919 6.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 5.1404 5.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 5.4427 4.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 6.6429 3.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 7.0728 2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 5.9717 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 6.5858 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 5.8099 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 4.5417 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 4.5825 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 3.3811 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 2.0650 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 -6.9443 -4.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8658 -7.9049 -3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 -8.7119 -4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9432 -7.0779 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 -8.9192 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -7.0990 -3.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 -8.8589 -3.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -9.0201 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 -8.0184 -2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 -5.9988 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 -6.9018 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -7.2749 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 -8.2761 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 -6.3946 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -6.7106 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 -2.5864 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 -2.7216 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -1.8374 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 -4.7215 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -3.5296 -3.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 -0.7325 -5.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -2.4538 -5.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 -0.2979 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 -2.0542 -3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -1.7686 -5.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 -0.0570 -5.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 0.5666 -3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 -0.4499 -4.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 -1.6809 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 -2.4125 -3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 -0.9995 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 -0.0615 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0596 -3.0797 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1071 -2.2178 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3282 -2.7811 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1273 -2.0675 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3799 -0.7310 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5031 0.1973 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1798 -1.3423 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3491 -0.3947 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 0.7443 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3814 0.5488 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0269 2.8456 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6731 2.0681 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 2.3053 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3569 3.7609 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0142 3.9968 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 4.1121 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 1.6633 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 2.9453 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 2.2737 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 0.9557 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 1.2668 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 -0.6973 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -0.7496 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 0.6034 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -0.7516 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 0.1506 3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -1.0938 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -4.0637 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 -3.3382 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2362 -2.7181 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1712 -2.0387 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2302 -0.3435 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -0.1902 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -1.3360 3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -1.3995 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 1.1660 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 1.0686 3.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 0.3319 5.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 0.4183 4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 2.6543 4.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 2.6687 4.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 2.0293 6.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8781 2.3197 6.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 4.1086 7.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 4.4580 6.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 4.9182 5.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 6.0844 6.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7837 5.6643 4.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 4.6187 3.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 6.3801 4.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 7.4713 4.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 7.4865 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 7.8744 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 5.0946 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 5.6635 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 7.4645 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 7.1287 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 6.5411 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 5.6604 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 4.3499 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 4.4103 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0153 3.7626 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 5.5216 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 3.2311 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 3.4413 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 1.1918 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7996 1.8906 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 1.9711 -1.7468 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 2 0 8 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 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 33 35 1 0 12 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 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 11 74 1 0 11 75 1 0 12 76 1 6 13 77 1 0 13 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 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 34112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 35117 1 0 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 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