HMDB0115484 RDKit 3D PA(8:0/13:0) 80 79 0 0 0 0 0 0 0 0999 V2000 10.2389 2.6858 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7487 1.3447 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1158 0.2234 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6443 -1.0932 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2884 -1.5854 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0897 -0.8718 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6602 0.2440 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5997 1.1702 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 0.7412 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.1564 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -0.4504 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 0.7764 -1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 0.4151 -1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 0.5605 -2.6531 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 -0.0760 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 -0.3971 -0.6891 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7699 0.4476 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1515 0.2482 0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8795 0.4560 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 0.8380 -2.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 0.2020 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7589 -0.2406 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2312 -0.5081 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9872 0.7361 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4952 0.5078 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1431 1.8370 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6964 2.8657 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 -1.8618 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 -2.4573 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 -4.1161 0.5984 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.4375 -4.8131 -0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 -4.4700 0.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -4.7392 2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 3.4722 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3398 2.7307 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9443 2.7298 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 1.3742 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3928 1.2440 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2540 0.2625 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8219 0.4991 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1336 -1.3598 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2717 -1.8504 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0602 -1.8269 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3091 -2.6519 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 -0.6146 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -1.6771 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 -0.3171 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5103 0.7557 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 1.9565 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 1.8795 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 0.2591 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 1.6820 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -1.1456 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 0.3413 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -1.1182 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.0225 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 1.4681 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 1.3037 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 -0.1070 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 0.3414 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 1.5331 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8431 1.1936 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5755 -0.5777 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 -1.1600 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4452 0.5344 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4753 -0.8447 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4490 -1.3456 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8041 0.9985 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6533 1.5650 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7223 0.2306 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7278 -0.2810 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2551 1.7607 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7935 2.1386 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7382 3.3317 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5292 2.4331 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4239 3.6930 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 -1.9802 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -2.4014 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -3.6488 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -4.2450 2.8350 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 2 0 19 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 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 33 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 2 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 0 6 46 1 0 7 47 1 0 7 48 1 0 8 49 1 0 8 50 1 0 9 51 1 0 9 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 12 57 1 0 12 58 1 0 16 59 1 6 17 60 1 0 17 61 1 0 21 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 23 66 1 0 23 67 1 0 24 68 1 0 24 69 1 0 25 70 1 0 25 71 1 0 26 72 1 0 26 73 1 0 27 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 28 78 1 0 32 79 1 0 33 80 1 0 M END