HMDB0114819 RDKit 3D PA(15:0/20:0) 122121 0 0 0 0 0 0 0 0999 V2000 -15.6885 0.6102 1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0112 -0.2995 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0369 0.4364 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3060 1.7062 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8976 1.7486 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9132 1.0471 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0008 -0.4304 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9044 -1.0064 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5292 -0.6440 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2174 -1.0683 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7751 -0.7337 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 0.6947 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1760 1.1450 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9469 0.5333 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -0.8707 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 -1.4592 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -2.8601 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -3.8089 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 -3.5431 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 -2.3889 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 -1.8335 -1.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -1.8507 0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 -0.7782 -0.1569 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8671 -1.2685 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -0.2652 -1.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 -0.5797 -1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 -1.7503 -1.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 0.4819 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 1.0843 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5898 0.0252 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4714 0.6430 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3402 -0.4672 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2107 0.1611 2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0932 -0.8468 2.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0036 -1.5465 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0839 -0.8978 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8367 0.2051 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2060 0.5665 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9959 1.6982 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3223 2.0559 -2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1509 3.1820 -2.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 0.3995 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 0.9226 1.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 2.2389 2.2330 P 0 0 0 0 0 5 0 0 0 0 0 0 0.8689 3.4903 1.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 2.4282 3.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 2.0410 3.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9288 1.2791 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5442 1.1177 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0447 -0.0372 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9966 -0.4754 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5580 -1.2562 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1611 0.7928 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9286 -0.1901 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8836 2.3358 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4563 2.2906 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8067 1.3078 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5654 2.8313 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8731 1.3892 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9808 1.5044 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7436 -0.8031 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9555 -0.8874 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9863 -2.1126 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0172 -0.6405 -2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3752 0.4373 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7978 -1.1668 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3760 -2.1562 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9057 -0.5554 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1967 -1.2333 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6445 -1.1767 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4801 1.0072 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2597 1.3426 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2232 0.9896 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1022 2.2919 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 1.1751 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 0.5739 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 -1.6105 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 -0.8395 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -0.7970 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 -1.3012 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 -3.3099 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 -2.9233 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -4.8417 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 -4.0344 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 -3.3586 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -4.4549 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 -0.3858 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -2.0886 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -1.6969 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4169 0.0755 -3.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 1.2957 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 1.5576 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 1.8732 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1693 -0.4662 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 -0.7348 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0914 1.4040 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8971 1.1572 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9451 -0.9297 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -1.2420 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7050 1.0511 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4184 0.4978 2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3877 -1.5865 3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6569 -0.3701 3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4027 -2.2221 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5026 -2.3786 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6295 -1.7282 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8943 -0.5969 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5824 1.1720 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1320 -0.0866 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5875 -0.3391 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8074 0.9481 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5751 2.5650 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2417 1.4174 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0467 2.2639 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6831 1.1428 -2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1259 3.7276 -3.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4384 3.9372 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7891 2.7317 -3.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 0.1187 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 1.2231 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 3.4048 3.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 2.4358 2.7522 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 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 23 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 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 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 23 87 1 6 24 88 1 0 24 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 46121 1 0 47122 1 0 M END