HMDB0114858 RDKit 3D PA(16:1(9Z)/18:3(9Z,12Z,15Z)) 111110 0 0 0 0 0 0 0 0999 V2000 -15.1211 0.5401 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7624 0.8971 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7745 1.9620 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5582 2.0290 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8188 1.0407 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4082 -0.1953 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9975 -1.3745 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8995 -1.6609 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9055 -2.4776 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6602 -2.1226 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1107 -0.8665 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9692 -1.1800 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 0.1028 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8648 1.0539 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6978 0.5642 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 0.2285 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 -0.2066 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -0.5325 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 -1.7134 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 0.4022 -0.5805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6844 0.2664 -1.3599 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7905 1.2133 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 0.9809 0.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -0.1920 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -1.1081 -0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 -0.4514 2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 0.1428 2.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 -0.3038 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 -1.7619 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9886 -2.2300 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3575 -1.8652 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -0.4718 1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6467 0.3164 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5764 0.8914 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0583 0.8678 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7184 0.2400 -1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1750 0.0158 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1227 1.1224 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0962 1.9544 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2949 1.1471 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 0.5175 -2.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -0.4020 -3.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 -0.1289 -4.9426 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.7627 -1.4210 -5.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.9056 -5.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 0.5082 -5.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1694 0.5752 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8048 1.3347 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5783 -0.4552 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7273 1.2402 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4727 -0.0287 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0930 2.9058 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9666 2.9870 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4463 1.5506 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8225 0.8455 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2372 -0.1332 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5470 -2.2308 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5401 -0.8118 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3734 -2.3377 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2974 -3.4433 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0085 -2.8347 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7854 -0.1257 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6024 -0.3680 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2520 -1.8086 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4050 -1.7491 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -0.2015 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2523 0.5978 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 1.9997 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6696 1.3148 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4365 1.3690 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 -0.3027 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 1.1734 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -0.4913 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -1.1288 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 0.5675 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0224 -0.7865 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 2.2527 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 1.0634 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 -1.5499 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.1003 2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -0.1595 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 1.2482 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 0.2265 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 0.0758 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9297 -2.3447 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 -2.0974 2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8684 -3.3831 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 -1.9802 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7377 -2.4150 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0218 -2.3946 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9954 -0.6226 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6087 0.1219 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6034 0.4229 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2502 1.4540 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3079 1.9580 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3041 0.3056 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4146 0.8974 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2287 -0.7629 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3435 -0.6511 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4977 -0.7179 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0059 1.8269 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1704 0.6751 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0667 2.5964 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3364 2.6988 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9805 1.6537 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3245 0.9936 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7084 0.1409 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2004 1.5538 -3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 0.2375 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 0.4462 -5.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 -0.1380 -5.6431 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 2 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 21 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 21 76 1 6 22 77 1 0 22 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 45110 1 0 46111 1 0 M END