HMDB0115465 RDKit 3D PA(24:1(15Z)/18:3(9Z,12Z,15Z)) 135134 0 0 0 0 0 0 0 0999 V2000 -14.0819 -4.1309 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8685 -2.9763 2.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1367 -2.2955 2.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3754 -1.0537 2.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4137 -0.1311 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9909 0.4602 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5713 0.4143 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4213 -0.2122 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5072 -1.0300 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2523 -0.7357 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6032 0.4811 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4863 0.1258 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4611 -0.7242 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3152 -1.0673 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2647 -1.9230 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5804 -1.4077 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 -0.0898 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 0.0083 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6079 -0.9467 -1.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 1.2161 -1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 1.4290 -2.3736 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8704 1.8633 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 0.9773 -1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 0.4334 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 0.7811 0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5101 -0.5451 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 -0.0291 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 1.3254 1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 1.9739 2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 1.3454 3.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 1.1133 2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 0.1985 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0888 0.1554 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5160 1.3322 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 2.6334 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8228 2.8336 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2235 2.7258 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9427 1.5495 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0517 0.3764 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7285 -0.8436 1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1998 -1.3222 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9763 -2.3519 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3216 -2.0019 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3499 -1.7169 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6773 -1.3328 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2207 -2.4098 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5344 -1.9945 -2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6059 -1.6754 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 2.4742 -3.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 3.6150 -2.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 4.9088 -3.4861 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.4379 5.8176 -2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 4.3750 -4.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 5.8318 -3.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1155 -4.4075 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5038 -5.0257 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8009 -3.7822 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0100 -2.3590 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5521 -3.5167 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9282 -2.9326 3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3784 -0.6334 2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4482 -0.5642 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2989 0.7705 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9484 1.0329 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2489 0.9799 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8696 -0.8770 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8941 0.5569 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8703 -2.0124 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6234 -1.4297 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0513 1.0016 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2848 1.2336 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8815 -0.4203 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9797 1.0605 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9578 -1.6794 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1245 -0.2321 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8300 -0.1575 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7251 -1.6144 -2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5285 -2.1682 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7112 -2.9277 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3203 -1.3614 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 -2.1471 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 0.7600 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 0.1106 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 0.4844 -2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 2.9170 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 1.9768 -2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -0.7165 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -1.5297 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 0.0174 2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.7468 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 1.3346 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 1.9748 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 2.0203 3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 3.0736 2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 0.3764 4.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 1.9687 4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 2.0745 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 0.6344 3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 0.3107 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -0.8687 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 -0.7071 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9036 -0.2050 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3369 0.9955 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6589 1.5068 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1442 3.2740 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8145 3.2001 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6586 3.8922 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6359 2.2103 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5396 3.5837 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8382 3.0806 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6879 1.2597 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0392 1.9036 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4421 0.4727 2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8746 -1.6517 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0557 -0.4759 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1517 -1.7419 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9872 -3.2828 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3682 -2.7247 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2471 -1.0535 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6903 -2.7678 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5747 -2.6851 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0565 -0.9357 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4665 -0.4276 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3562 -0.9888 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3920 -3.3271 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5516 -2.6795 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8900 -2.8584 -2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3848 -1.1214 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5966 -0.5972 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5897 -1.8422 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5861 -2.3448 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 2.0903 -3.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 2.7129 -4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 5.0521 -5.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 6.1275 -3.1081 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 1 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 1 0 34 35 1 0 35 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 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 21 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 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 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 21 84 1 6 22 85 1 0 22 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 37109 1 0 37110 1 0 38111 1 0 38112 1 0 39113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 53134 1 0 54135 1 0 M END