HMDB0114799 RDKit 3D PA(14:1(9Z)/18:4(6Z,9Z,12Z,15Z)) 103102 0 0 0 0 0 0 0 0999 V2000 11.1285 0.9343 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9597 0.1041 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7519 0.7558 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2837 1.2272 -2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8493 1.1691 -2.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7254 0.3901 -4.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0240 -0.6962 -4.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2603 -1.3298 -3.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8474 -1.3800 -3.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 -0.8062 -2.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 -0.0084 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 -0.6839 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -0.1086 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 1.2536 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 1.2424 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 0.4608 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 0.4856 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -0.1333 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -1.3645 -1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 0.6148 -0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 0.0277 0.9246 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7932 0.5133 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 -0.1424 2.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -1.4809 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2585 -2.2492 1.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 -2.1332 3.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7623 -1.1728 4.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7879 -0.1966 4.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1063 -0.7233 3.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2934 -1.5049 2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9606 -0.7481 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8722 0.4768 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2918 0.1371 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0684 0.4441 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6381 1.1541 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8586 0.2616 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4144 1.0075 -3.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9495 1.3649 -3.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 0.2009 2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -0.3751 2.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 -0.0937 3.8836 P 0 0 0 0 0 5 0 0 0 0 0 0 0.0232 0.2893 4.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -1.4705 4.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 1.1972 3.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1624 1.2833 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4255 1.7904 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9448 0.2763 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3692 -0.9140 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9003 0.0165 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8560 0.8654 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9850 1.7000 -3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5325 2.2327 -3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2153 0.8380 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2629 0.7697 -4.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0093 -1.1883 -5.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6205 -2.4325 -3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 -0.9172 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6547 -1.9423 -4.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -0.9141 -3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 1.0045 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0765 0.1369 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -1.7312 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 -0.6747 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 1.7353 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 1.9371 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 0.7908 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 2.2742 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 -0.5569 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 1.0002 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 1.5101 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 -0.0964 -3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -1.0604 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 0.2384 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8513 1.6067 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 -2.6186 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8610 -3.0139 3.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 -1.7151 5.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -0.5689 4.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8839 0.5183 4.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 0.4656 3.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5713 -1.3014 4.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8268 0.1578 3.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8239 -2.5005 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4126 -1.7805 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9405 -0.3540 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 -1.4038 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5017 1.0303 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6737 1.1268 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7558 -0.4013 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1456 0.1386 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3908 2.0067 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6782 1.6417 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2289 -0.6369 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9257 -0.0092 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6298 0.3587 -4.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0358 1.9282 -3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8792 2.2944 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 1.5362 -4.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4380 0.5456 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 -0.3836 3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7481 1.2400 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 -2.3036 3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 1.0458 3.1786 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 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 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 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 21 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 41 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 16 68 1 0 16 69 1 0 17 70 1 0 17 71 1 0 21 72 1 6 22 73 1 0 22 74 1 0 26 75 1 0 26 76 1 0 27 77 1 0 27 78 1 0 28 79 1 0 28 80 1 0 29 81 1 0 29 82 1 0 30 83 1 0 30 84 1 0 31 85 1 0 31 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 34 90 1 0 35 91 1 0 35 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 38 99 1 0 39100 1 0 39101 1 0 43102 1 0 44103 1 0 M END