HMDB0262882 RDKit 3D PA(13:0/PGJ2) 108108 0 0 0 0 0 0 0 0999 V2000 12.5137 0.8800 3.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7702 0.3727 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3291 0.1647 2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4816 -0.3467 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0017 -1.6565 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1809 -2.1767 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1895 -1.2133 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3927 -1.7429 -2.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9601 -1.9904 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 -2.5034 -3.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 -1.4835 -4.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -0.1451 -3.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -0.2975 -3.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 0.0854 -4.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -0.8669 -2.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 -1.0361 -1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 0.2781 -1.6703 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4762 1.1167 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 2.2879 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 3.2213 0.8487 P 0 0 0 0 0 5 0 0 0 0 0 0 1.4943 4.1456 1.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7837 4.1609 0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 2.1874 2.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.0534 -1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 0.3894 -2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 1.0346 -3.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 0.0452 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9478 0.6898 -2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 2.1423 -2.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 3.0797 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 2.9618 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 1.7366 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8506 1.7635 0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5525 1.9074 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7168 0.7057 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1410 -0.3088 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 -1.4443 -0.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1897 0.3394 0.8777 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6118 0.2307 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4973 -0.5654 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8995 -0.7338 1.0997 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6192 -1.2243 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9469 -1.7202 2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3624 -1.9557 2.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9912 -0.6717 3.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4143 -1.0114 3.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2924 -2.0142 4.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2032 0.2862 4.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2312 1.9476 3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6085 0.8470 3.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8346 1.1454 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2742 -0.5455 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9110 1.1394 3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3092 -0.5639 3.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4540 -0.4562 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4863 0.4551 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0571 -1.5259 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9920 -2.3876 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1523 -2.4783 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6177 -3.1385 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2392 -1.0537 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7073 -0.2547 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4475 -1.0112 -3.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8314 -2.6896 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8736 -2.8084 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4829 -1.1079 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1265 -2.7512 -2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -3.4406 -3.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2209 -1.3939 -4.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5666 -1.9160 -5.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1910 0.2317 -2.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 0.5836 -4.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 -1.5165 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 -1.7085 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 0.8350 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 0.5213 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 1.2751 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 5.0349 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 2.1540 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -1.0684 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1169 0.1512 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 0.1660 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 0.3463 -3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 2.5398 -3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 2.3389 -3.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 4.2036 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1881 3.9039 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 1.5192 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 0.8296 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0832 2.5105 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8708 2.8758 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2001 0.5358 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4892 -0.1073 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9470 0.7920 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1091 -1.1128 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3217 0.2470 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1356 -0.5227 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4611 -2.6511 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3722 -1.3349 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9232 -2.3997 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3174 -2.6288 3.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4106 -0.2502 3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0838 0.0903 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9447 -1.4586 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9688 -0.1108 3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1468 -1.8561 5.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3156 -1.8947 5.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3003 -3.0259 4.2515 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 20 23 1 0 17 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 38 33 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 16 73 1 0 16 74 1 0 17 75 1 6 18 76 1 0 18 77 1 0 22 78 1 0 23 79 1 0 27 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 1 34 91 1 0 35 92 1 0 38 93 1 1 39 94 1 0 40 95 1 0 41 96 1 1 42 97 1 0 43 98 1 0 43 99 1 0 44100 1 0 44101 1 0 45102 1 0 45103 1 0 46104 1 0 46105 1 0 47106 1 0 47107 1 0 47108 1 0 M END