HMDB0115472 RDKit 3D PA(24:1(15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 137136 0 0 0 0 0 0 0 0999 V2000 17.5652 -4.1840 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3164 -3.9096 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2146 -3.7081 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5180 -2.6112 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7580 -1.4256 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0920 -0.2330 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4019 0.8436 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1623 1.0366 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0184 1.3361 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9339 0.6503 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6964 -0.5688 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4943 -1.7589 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4180 -2.4590 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 -2.3119 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9206 -1.3288 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.3738 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 -0.2323 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -0.3272 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 0.8089 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 2.1216 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 2.7584 0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 2.6210 -0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0738 3.8151 -1.0830 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9386 4.7619 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 4.2774 -1.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 3.2332 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 2.6230 -0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 2.8048 -1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 1.8180 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 2.3712 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 1.3825 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 0.8856 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 -0.0650 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4897 -0.6245 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2233 -1.5695 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6710 -0.8779 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6152 0.2723 2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8742 -0.1954 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7182 1.0298 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0291 0.6229 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8027 -0.3067 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0212 -0.0104 2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7436 1.2132 1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0534 1.0530 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1111 0.4017 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7203 -1.0213 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8764 -1.5221 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4781 -2.9634 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3486 -3.8098 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8003 -3.6290 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 3.4962 -2.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 2.6774 -2.5564 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 2.2429 -4.0939 P 0 0 0 0 0 5 0 0 0 0 0 0 5.1634 1.1238 -4.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 3.5386 -5.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6576 1.8058 -4.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2982 -4.9561 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7364 -3.2346 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4337 -4.4584 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6098 -3.1360 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1992 -4.8954 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9948 -4.5714 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6964 -2.5483 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6412 -1.5579 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9093 -1.3454 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0035 -0.2903 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6760 1.7374 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0179 0.3857 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3634 2.0604 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1422 2.2391 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1453 0.9738 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6770 -0.8028 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0071 -0.3905 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3611 -2.0643 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4873 -3.3426 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2781 -2.4652 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0727 -3.3369 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4172 -1.3540 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3327 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -0.7921 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 0.8602 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -1.3043 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 -0.1639 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 0.7625 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 0.7892 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 4.2952 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 5.0177 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 5.7466 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 2.4068 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 3.7146 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 0.9482 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.4237 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 2.7292 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 3.2438 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 1.8543 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 0.5127 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 0.3495 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 1.7406 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 -0.8546 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 0.5047 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1632 -1.2093 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1108 0.2062 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0306 -2.0564 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4970 -2.3563 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 -0.5067 3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 -1.6350 3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8981 0.7192 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1202 1.0221 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4278 -0.9431 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6161 -0.6363 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9358 1.5876 2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1918 1.7414 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6476 0.0012 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5463 1.4508 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4105 -1.2925 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5491 -0.7662 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1557 2.0016 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9361 1.7244 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7648 0.5256 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5519 2.0910 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4537 0.9779 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1434 0.4978 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3999 -1.6197 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7048 -1.2580 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1433 -0.9275 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8713 -1.2907 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5650 -3.2378 -2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4062 -3.0345 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2421 -3.6056 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0401 -4.8750 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9065 -3.7651 -2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0872 -2.5803 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4514 -4.3424 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 3.0153 -3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 4.4115 -3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 3.2092 -6.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1058 2.3928 -3.3535 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 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 1 0 40 41 1 0 41 42 2 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 48 49 1 0 49 50 1 0 23 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 23 86 1 1 24 87 1 0 24 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 50131 1 0 50132 1 0 50133 1 0 51134 1 0 51135 1 0 55136 1 0 56137 1 0 M END