HMDB0068024 RDKit 3D TG(i-22:0/18:0/i-15:0) 176175 0 0 0 0 0 0 0 0999 V2000 -5.5568 0.2331 4.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9183 1.6900 3.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 2.4877 3.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5406 2.4837 3.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 3.0639 4.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 3.1393 5.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 4.0003 4.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 4.0278 5.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 2.6991 5.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 2.1739 4.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 0.8454 4.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 0.0528 3.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 -0.2690 2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 0.8990 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 0.6132 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 0.1049 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 1.0675 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 0.4635 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -0.0363 1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 0.5256 -0.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 0.0368 -1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0733 1.1079 -2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3172 2.3420 -1.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1174 2.7072 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7217 1.6640 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4232 3.9599 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6206 5.1829 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 5.2303 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 4.5970 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 5.2953 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 4.5753 -2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0532 3.2386 -2.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 2.3182 -3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 2.6526 -4.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 3.6290 -3.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 3.7661 -5.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 4.6589 -4.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8724 4.0537 -3.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 2.6529 -3.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 2.5311 -4.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 3.2532 -4.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 2.7292 -3.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5679 1.2724 -3.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2001 0.8781 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4705 1.6242 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3984 -0.5978 -2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -1.0992 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -2.0202 -1.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 -3.0572 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -3.0456 -3.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -4.0677 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -4.8155 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -5.6372 -3.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -6.2476 -4.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -7.3193 -4.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -7.4903 -3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 -7.8924 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -8.0400 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 -8.5223 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -8.6459 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -9.1518 2.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 -9.2459 3.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 -10.1899 3.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -9.7558 5.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 -0.3358 3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 0.0651 4.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1880 -0.1999 4.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0608 2.0872 4.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9516 1.7111 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 3.5432 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0127 2.1343 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 3.1892 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 1.5188 3.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 4.0518 4.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2058 2.4055 5.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 3.5808 6.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 2.1295 5.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 5.0560 4.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 3.6758 3.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 4.4631 6.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 4.7052 5.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 2.8450 6.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 1.9432 6.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 2.8585 4.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 2.1365 3.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.9207 5.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 0.2372 5.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 0.5984 3.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 -0.9358 4.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -0.7133 2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 -1.0694 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 1.2658 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 1.7401 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -0.0583 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.5814 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -0.0116 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 -0.9053 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 2.0619 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 1.1572 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 -0.3373 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3651 1.2775 -3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9732 0.6522 -2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4976 4.3166 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6935 3.7485 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1843 5.9623 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7693 5.6554 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 6.3329 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1929 4.8182 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 4.7787 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 3.5174 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 6.3395 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 5.3121 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 4.4934 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 5.2582 -3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 3.4618 -3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7161 2.7344 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 1.3651 -3.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 1.8718 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.6959 -4.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 3.0408 -5.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 4.6159 -3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 3.2364 -3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 4.3111 -5.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 2.8108 -5.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 4.7355 -5.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 5.6522 -4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 4.1438 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7763 4.7242 -3.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 2.0460 -4.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 2.2285 -2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 1.4876 -5.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 3.0456 -5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3330 3.1110 -5.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4122 4.3341 -4.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 3.2658 -3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6151 2.9329 -2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 0.6311 -3.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 1.1135 -4.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 1.2079 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2839 2.5548 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0871 0.9789 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0911 1.7675 -2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3480 -0.9057 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5964 -1.0338 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2849 -1.1098 -3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 -1.4968 -2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 -0.6121 -3.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -3.6624 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 -4.8504 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -5.2183 -2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 -3.9668 -3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 -5.0047 -4.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -6.4074 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 -5.3699 -5.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 -6.5049 -5.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 -7.3920 -5.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 -8.3516 -4.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 -6.5980 -3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -8.3086 -3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -7.3517 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 -8.9713 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 -8.7288 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -7.0486 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 -9.5452 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -7.8698 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -9.3421 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 -7.6098 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 -8.5098 3.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -10.1736 2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -8.2513 3.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 -10.7184 3.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 -10.9150 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -9.6180 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 -8.9114 5.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 -10.4398 4.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -10.3492 5.4661 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 21 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 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 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 21100 1 1 22101 1 0 22102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 45140 1 0 45141 1 0 45142 1 0 46143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END