HMDB0114793 RDKit 3D PA(14:0/24:0) 131130 0 0 0 0 0 0 0 0999 V2000 2.3396 5.2069 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 5.4598 2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 6.7616 2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 7.2757 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 7.5990 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 6.5753 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 5.3949 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 4.4247 -2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 3.2020 -2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 2.1885 -3.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 2.6811 -4.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 1.5938 -5.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 1.0613 -5.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5352 2.1035 -5.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 1.4907 -6.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 0.9962 -4.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 2.1178 -3.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 1.4831 -2.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 2.5591 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 2.3038 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 1.4108 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 0.0082 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0026 -1.0054 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 -2.3232 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 -2.8435 -1.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 -2.9355 0.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 -4.1329 0.7612 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4869 -3.8330 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 -4.9324 1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -4.6504 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 -3.4213 1.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -5.6613 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -4.9492 1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 -5.8802 2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 -5.0433 2.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 -5.9265 2.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9370 -5.2969 3.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6464 -4.3355 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0635 -3.0578 1.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6119 -2.1457 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 -0.8494 2.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 0.0831 3.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 -0.4831 4.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -0.8517 3.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5197 -5.2760 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 -6.3750 1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 -7.7327 2.1669 P 0 0 0 0 0 5 0 0 0 0 0 0 5.8677 -7.2698 3.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 -8.5255 1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 -8.8425 2.4991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 6.1071 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 4.5665 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 4.5781 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 5.3037 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 4.5971 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 7.5290 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 6.7840 3.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 8.2319 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1069 6.6069 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 7.9870 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 8.5270 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 7.0901 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 6.3685 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 5.6992 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 4.8108 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 4.2056 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 4.9678 -3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 2.7176 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 3.5137 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 1.8072 -2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 1.3278 -2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 2.9661 -4.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 3.5411 -4.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 0.7526 -5.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 2.0364 -6.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 0.2172 -6.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 0.6559 -4.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 2.9213 -5.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 2.5500 -6.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 0.5849 -6.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 2.1474 -6.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4314 0.5132 -4.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 0.2702 -4.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 2.6672 -3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 2.7886 -4.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 0.7585 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 1.0284 -2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 3.2473 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 3.2808 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 1.8262 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 3.2669 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 1.5513 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0217 1.8114 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 -0.2758 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 -0.1881 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7441 -0.8300 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4731 -0.9875 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 -4.4413 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 -3.2877 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 -3.1060 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -6.4664 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -6.1074 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 -4.1747 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -4.4346 2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -6.5849 2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -6.3550 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6377 -4.3047 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2184 -4.4787 3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 -6.5883 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 -6.6783 3.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -4.8929 4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 -6.1330 3.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6833 -4.1018 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9126 -4.8965 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9333 -2.4934 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3136 -3.0945 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 -2.6231 3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5092 -1.8935 3.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8623 -0.3084 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3002 -1.1285 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 0.2974 4.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2737 1.0681 3.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1963 0.2880 5.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -1.3430 4.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -1.1455 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -1.7185 4.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -0.0528 3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 -5.4852 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6174 -5.0968 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 -8.1161 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -8.8727 1.8033 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 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 43 44 1 0 27 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 22 94 1 0 22 95 1 0 23 96 1 0 23 97 1 0 27 98 1 6 28 99 1 0 28100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 49130 1 0 50131 1 0 M END