HMDB0298933 RDKit 3D DG(i-15:0/20:3(5Z,11Z,14Z)-O(8,9)/0:0) 110110 0 0 0 0 0 0 0 0999 V2000 15.1486 -0.4316 2.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1388 -1.2135 3.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9902 -1.7081 2.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0510 -0.7648 1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5439 0.1177 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0197 -0.6581 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5457 -0.5549 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4649 0.3419 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3574 -0.4300 -2.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1470 -0.4533 -2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6574 0.3110 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 -0.7300 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0335 -1.5345 -0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 -0.7453 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7120 0.1827 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 0.3193 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 0.0176 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -0.4903 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 0.4771 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 0.6397 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 1.5666 -1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 2.0255 -0.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 1.9408 -2.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 2.7785 -2.5789 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4283 4.0827 -3.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 4.7449 -2.4836 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 2.1072 -3.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 0.9495 -2.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1302 1.0386 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 2.1527 -1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 -0.1829 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 -0.6464 -2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8396 0.3954 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5367 0.7451 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2385 -0.4434 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9758 -0.0892 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9999 0.9782 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7897 1.3797 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5853 0.2280 2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5445 -0.3492 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4152 -1.4314 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8210 -2.6777 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9783 -2.5445 3.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9768 -3.4077 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1981 -0.6535 3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 0.6619 2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1662 -0.6347 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6282 -2.0653 3.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7060 -0.5187 4.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3641 -2.3329 3.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3644 -2.4890 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6411 -0.1198 2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1070 -1.3035 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7362 0.8452 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3502 0.7617 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8318 -1.3965 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9813 -1.1880 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2203 1.1714 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9199 0.8851 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5902 -1.0432 -3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3894 -1.0935 -2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9624 1.1169 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 0.8112 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9236 -1.4175 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 -1.4226 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 -0.0578 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1153 1.1964 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 0.6864 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 0.1764 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 -1.3990 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 -0.8453 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 0.0204 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9451 1.4236 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 1.1494 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -0.3019 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 3.1257 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 4.7079 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 3.8956 -4.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 4.9508 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 2.8264 -3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 1.8096 -4.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 -0.0084 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 -1.0335 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2700 -0.8329 -3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1967 -1.5926 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5592 -0.0265 -3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3999 1.3216 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2448 1.5831 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 1.1472 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5741 -1.2949 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9972 -0.7709 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1888 0.2848 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3818 -1.0058 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4191 1.9057 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6292 0.7752 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4285 2.2264 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1011 1.7432 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8339 -0.5104 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1153 0.6290 3.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0638 -0.6650 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2387 0.4872 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1306 -1.7632 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1440 -0.9928 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6814 -3.3706 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2028 -1.6406 4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8969 -2.7070 3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2810 -3.3921 4.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8932 -3.2626 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1562 -4.4897 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2555 -3.1340 0.3549 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 42 44 1 0 14 12 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 16 68 1 0 17 69 1 0 18 70 1 0 18 71 1 0 19 72 1 0 19 73 1 0 20 74 1 0 20 75 1 0 24 76 1 1 25 77 1 0 25 78 1 0 26 79 1 0 27 80 1 0 27 81 1 0 31 82 1 0 31 83 1 0 32 84 1 0 32 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 43105 1 0 43106 1 0 43107 1 0 44108 1 0 44109 1 0 44110 1 0 M END