HMDB0115777 RDKit 3D PA(i-12:0/a-15:0) 98 97 0 0 0 0 0 0 0 0999 V2000 9.5930 -0.8816 3.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7238 -0.0109 2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6601 0.8404 1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5882 0.0314 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 2.1108 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9651 2.2669 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 1.6222 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 0.1389 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3429 -0.3473 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 0.1148 -2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -0.3550 -2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -0.1661 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 1.2235 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 2.0866 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 1.6076 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 2.1426 -2.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 0.5960 -0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 0.2105 -1.0124 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9752 0.3838 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 0.0223 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 0.6222 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 1.5636 -1.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5640 0.0894 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -1.0132 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0584 -1.6843 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3255 -1.0148 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8494 0.0828 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1854 0.5790 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2187 -0.4985 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5636 -0.0333 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5848 0.4925 1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1158 -0.4988 3.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9883 1.8395 2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 -1.2234 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -1.7483 -1.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 -3.3546 -2.2004 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8477 -3.4748 -3.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -4.0300 -2.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -4.2462 -1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3622 -0.2706 4.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9584 -1.4100 4.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0788 -1.6884 2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2155 -0.7367 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9892 0.5629 3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4108 1.2385 2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7037 0.4081 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2930 -1.0521 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6388 -0.0292 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0554 2.8795 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0249 2.6122 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9959 2.0578 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 3.4200 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8943 2.1080 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6323 1.8931 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5067 -0.3735 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 -0.1546 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2532 -0.1290 -2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 -1.4696 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -0.2037 -3.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 1.2485 -2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -1.5061 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -0.0865 -3.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -0.8034 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.5650 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 1.0829 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 1.7371 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 3.1015 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 2.2154 -2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 0.8211 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 -0.2564 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 1.4544 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 -0.2506 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1557 0.9989 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 -0.7279 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 -1.8187 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0171 -2.6037 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1832 -2.2515 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1150 -1.8545 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3646 -0.7481 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0730 -0.2471 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2609 1.0011 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4918 1.4185 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9062 0.9227 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9146 -1.4385 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3901 -0.7960 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3002 -0.8228 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8638 0.8145 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6981 0.6194 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5520 -1.4975 2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5410 -0.1671 4.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0219 -0.5086 3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1127 1.8249 2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7058 2.5453 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7493 2.3977 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 -1.8194 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -1.2881 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -3.6359 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 -4.2594 -1.5009 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 3 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 2 0 15 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 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 18 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 36 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 0 9 58 1 0 10 59 1 0 10 60 1 0 11 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 18 69 1 6 19 70 1 0 19 71 1 0 23 72 1 0 23 73 1 0 24 74 1 0 24 75 1 0 25 76 1 0 25 77 1 0 26 78 1 0 26 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 30 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 38 97 1 0 39 98 1 0 M END