HMDB0262800 RDKit 3D PA(12:0/18:1(12Z)-2OH(9,10)) 107106 0 0 0 0 0 0 0 0999 V2000 -12.3997 3.3226 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8783 2.3555 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4073 1.1106 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3036 1.4115 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9334 0.0607 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8698 0.2731 -2.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6839 -0.2887 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2668 -1.2172 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0600 -0.7046 -0.5253 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7301 -1.6351 0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 0.6184 0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3611 0.5747 1.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0833 1.0254 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 1.1484 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 1.5750 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 0.5672 1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 -0.8101 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 -1.7857 2.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7522 -1.4586 3.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 -1.3764 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 -1.0823 3.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 -1.6032 1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 -1.5125 0.7231 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7400 -0.3562 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 -0.0888 -1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -0.7209 -2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -1.6540 -2.6758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 -0.3428 -3.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 0.7173 -2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 0.3880 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 -0.8110 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7093 -0.6346 -2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5945 0.5421 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1948 0.3659 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0615 1.5757 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7084 1.4909 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5487 2.7363 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2400 2.7342 2.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -2.8098 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -2.8513 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 -4.3444 -1.1178 P 0 0 0 0 0 5 0 0 0 0 0 0 2.6111 -4.9798 -1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -5.3211 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 -4.0778 -2.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5716 3.7387 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9758 4.1226 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1048 2.7574 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0305 2.8022 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7127 2.0542 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0654 0.3841 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2536 0.6821 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4199 1.8745 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6767 2.1072 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7465 -0.6055 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8621 -0.2843 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0679 0.9468 -3.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9468 -0.0522 -3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8780 -2.1495 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0554 -1.5999 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -0.6275 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2802 -2.4266 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5050 1.3872 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0752 0.2269 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 1.9577 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9554 0.2198 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0238 1.8961 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 0.1554 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9261 2.5498 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 1.6761 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2803 0.5663 2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 0.9361 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -0.8035 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -1.1737 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 -2.7654 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -1.8643 3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -0.4972 4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 -2.2803 4.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -1.2509 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 -0.5466 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 0.5870 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 -1.2598 -3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -0.0415 -4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 1.0861 -3.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 1.6023 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 0.2988 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 1.2520 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -1.6638 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 -1.0904 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 -0.5425 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 -1.5403 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4684 0.5199 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0782 1.5072 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 0.4215 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7281 -0.5755 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8827 1.5956 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5099 2.5122 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3837 0.6147 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9514 1.4649 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9832 3.6586 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3809 2.7452 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4965 1.7107 3.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1061 3.4118 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5097 3.2124 3.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 -3.5944 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -3.1776 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 -6.0504 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4402 -4.9056 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 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 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 23 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 3 51 1 0 4 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 6 10 61 1 0 11 62 1 6 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 23 78 1 1 24 79 1 0 24 80 1 0 28 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 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 38103 1 0 39104 1 0 39105 1 0 43106 1 0 44107 1 0 M END