HMDB0115418 RDKit 3D PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 121120 0 0 0 0 0 0 0 0999 V2000 -15.9139 4.5384 -3.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6064 3.7625 -3.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6197 4.2889 -2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1182 3.5581 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5337 2.1131 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0947 2.0118 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6398 1.2279 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4793 0.3056 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0021 -1.0961 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4720 -1.7549 2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3934 -1.3143 3.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3061 -2.2792 2.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1105 -1.9939 2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6425 -0.6626 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5675 -0.2942 3.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3217 -0.1186 2.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9118 -0.3053 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9007 -1.4365 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 -1.2295 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 -0.0070 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9166 0.4516 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 -0.6624 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 -1.4096 2.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 -1.0092 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -2.1467 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -2.4179 -0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3743 -3.7810 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -4.7219 -0.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -6.2715 -0.2131 P 0 0 0 0 0 5 0 0 0 0 0 0 3.2516 -6.3523 0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 -6.9989 -1.7234 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 -7.2920 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -1.4154 -1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -0.7760 -2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 -1.1431 -3.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 0.2390 -2.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 0.5502 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 -0.6463 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 -0.2946 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8013 -0.4663 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3725 -1.0665 -1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0725 -2.3317 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3179 -2.5317 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2463 -1.5983 -2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4134 -1.2719 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7271 -0.0774 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9665 1.1483 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8363 2.0839 -1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1166 3.2815 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6105 3.8606 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7745 4.2161 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0190 3.7531 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1305 2.7898 2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5644 3.3280 3.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6934 4.0574 -3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2647 4.5120 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8061 5.5675 -3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7183 2.6918 -3.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2090 4.0558 -4.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2518 5.3268 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3850 3.9392 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3221 1.7807 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6327 1.5455 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9633 2.6776 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1426 1.2415 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6121 0.5729 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2362 0.2698 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7794 -1.5208 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8525 -2.7796 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1709 -0.2684 3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8621 -1.5111 4.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5046 -3.3458 3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3085 -2.7827 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4173 -0.5638 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4313 0.1304 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8654 -0.1615 4.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 0.1614 3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4908 0.6355 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 -0.6156 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 -2.4200 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -2.1075 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8123 0.8144 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -0.3199 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 1.3689 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 0.7026 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 -2.0702 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 -3.0214 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 -2.5365 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 -3.7784 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -3.9979 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 -7.2416 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -7.3073 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 1.1946 -2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 0.0370 -3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 1.0653 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 1.2772 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 -1.3459 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 -1.1283 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1770 0.1553 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5290 -0.1876 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6876 -1.1380 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1475 -0.3107 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4451 -3.1207 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7311 -3.5206 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8249 -0.7580 -2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6987 -2.2342 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0591 -2.1222 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6358 0.0457 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5748 1.5462 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0941 0.9689 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2264 1.6593 -2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7806 3.8979 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7881 3.3743 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1774 4.8852 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4731 4.9453 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9263 4.1208 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7848 1.9190 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3252 2.3677 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1770 2.4660 4.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3318 3.9243 4.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6862 3.9811 3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 2 0 29 31 1 0 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 25 86 1 0 25 87 1 0 26 88 1 6 27 89 1 0 27 90 1 0 31 91 1 0 32 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 40100 1 0 41101 1 0 41102 1 0 42103 1 0 43104 1 0 44105 1 0 44106 1 0 45107 1 0 46108 1 0 47109 1 0 47110 1 0 48111 1 0 49112 1 0 50113 1 0 50114 1 0 51115 1 0 52116 1 0 53117 1 0 53118 1 0 54119 1 0 54120 1 0 54121 1 0 M END