HMDB0115884 RDKit 3D PA(i-21:0/i-18:0) 134133 0 0 0 0 0 0 0 0999 V2000 -16.7040 0.8764 2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6871 1.7482 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7523 3.1602 2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2675 1.2595 1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0732 -0.1198 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6225 -0.5309 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4133 -1.9363 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0040 -2.3866 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0244 -1.4757 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3016 -1.4414 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2948 -0.5389 -1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3781 0.8347 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6638 1.9485 -1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2055 1.9433 -2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6922 0.9260 -3.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1653 1.0424 -3.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 0.8355 -1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 0.9684 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.0247 -3.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 0.0662 -3.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 -0.1437 -2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 -0.4675 -0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 0.0095 -1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 -0.1415 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -1.4924 -0.4815 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3808 -2.2357 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -3.4218 0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -4.2819 1.3664 P 0 0 0 0 0 5 0 0 0 0 0 0 0.5446 -4.0439 2.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -5.9246 1.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 -3.8735 0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -1.2294 0.5455 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -1.7322 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 -2.4373 -0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 -1.4283 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2399 -0.3310 2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 0.9832 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 1.8526 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0688 2.4509 2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1162 1.8163 2.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2575 1.1365 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.0235 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5094 -0.4606 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4654 -0.8232 1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7965 -1.2710 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4643 -0.1725 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7725 -0.7045 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6486 0.1628 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1465 0.6987 -1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9589 1.5890 -1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2966 1.4425 -2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2747 0.0855 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3707 1.5030 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3854 0.3890 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8577 1.8485 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7523 3.5612 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2673 3.0775 3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3135 3.8362 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5962 1.9465 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0364 1.2530 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2005 -0.0469 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7703 -0.8720 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3354 -0.4741 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9448 0.1395 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7269 -1.9145 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0810 -2.6508 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8941 -3.3975 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7289 -2.4479 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0358 -0.4842 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9723 -1.8516 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1662 -2.4664 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3187 -1.1122 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4516 -0.6964 -2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3205 -1.0339 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4783 1.1683 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0024 0.7774 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1012 2.1585 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9447 2.9026 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8259 2.9781 -2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7117 1.8079 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9871 -0.0717 -2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0480 1.1602 -4.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 2.0337 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 0.2650 -3.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 -0.1116 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7154 1.6633 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 1.9873 -2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 0.9175 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -1.0445 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 0.0456 -4.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 0.9813 -3.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 -0.7863 -3.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 0.4408 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 0.3784 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -2.1362 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 -1.7550 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -2.5979 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -6.1740 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -4.5674 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7429 -1.3723 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -2.3622 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 -0.3307 3.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 -0.7014 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3416 1.5604 2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 0.8305 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 2.7296 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 1.3449 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4541 3.0553 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 3.3646 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5728 2.6367 3.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 1.1714 3.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9351 0.8259 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9431 1.8793 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5185 0.0787 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8236 -0.9236 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 -1.2716 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8837 0.4432 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6975 0.0021 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0619 -1.6877 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7299 -2.1860 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5022 -1.4680 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6422 0.7284 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7580 0.0839 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6055 -1.6669 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3377 -1.1152 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9331 1.0589 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6547 -0.3455 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8614 -0.1422 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0172 1.1407 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1793 2.5078 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8842 1.9813 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9035 0.7036 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8796 2.1904 -3.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8324 1.9865 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 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 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 25 32 1 0 32 33 1 0 33 34 2 0 33 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 24 93 1 0 24 94 1 0 25 95 1 6 26 96 1 0 26 97 1 0 30 98 1 0 31 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 49128 1 0 50129 1 0 50130 1 0 50131 1 0 51132 1 0 51133 1 0 51134 1 0 M END