HMDB0095136 RDKit 3D TG(12:0/i-13:0/17:0) 137136 0 0 0 0 0 0 0 0999 V2000 -8.2399 -3.0498 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7725 -1.9409 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2738 -1.7520 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6640 -3.0505 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 -3.0058 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 -4.3460 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -4.4951 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 -3.6959 2.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 -3.8325 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 -3.5802 4.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7329 -2.3212 4.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 -1.1262 5.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 -0.4706 4.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 0.0620 3.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 0.6982 2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 1.8759 3.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 2.5125 3.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 1.8832 2.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 3.7404 3.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 4.4613 3.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 4.7295 2.2564 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7466 5.2207 1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 5.4328 0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 5.7416 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 5.8328 -1.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 5.9538 -2.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 5.9077 -3.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 4.5377 -3.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 4.5454 -4.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 3.2417 -5.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 2.5947 -4.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 3.1617 -3.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 4.4711 -3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 4.8854 -2.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 6.2082 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 6.1506 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 3.5522 1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 3.4929 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 4.5470 1.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 2.4094 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 1.2846 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 0.5411 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 -0.0376 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 -0.9952 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -1.4447 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -2.4160 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -2.7679 -2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 -3.7348 -3.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -4.0848 -4.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -5.0429 -5.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -2.8559 -4.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6186 -3.1228 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3360 -4.0285 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2792 -2.7920 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2160 -0.9840 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1709 -2.0605 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9645 -1.5358 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0321 -0.9202 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -3.3346 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0306 -3.8423 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8528 -2.1370 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 -2.8196 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 -5.0608 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -4.6607 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 -5.5884 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 -4.3835 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -4.0707 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -2.6255 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -3.3263 4.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 -4.9462 4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -4.4158 4.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -3.8115 5.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 -2.5588 5.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -1.9774 3.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -1.4045 6.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -0.3219 5.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -1.0934 4.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 0.4323 5.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 0.8636 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -0.6990 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 -0.0678 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 1.0646 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 2.6504 3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 1.7032 4.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 4.0926 4.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 5.4845 4.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 5.5278 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 4.3951 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 6.1270 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 5.1228 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 6.8879 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 6.7050 -3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 6.0366 -4.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 4.2495 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 3.8073 -3.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 4.6812 -5.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 5.4010 -4.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 3.3869 -6.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 2.4833 -5.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 2.2836 -3.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 1.5477 -4.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 3.2139 -4.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 2.4586 -3.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 4.4402 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 5.2861 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4452 4.1030 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 4.9081 -3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 6.6516 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 6.9132 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 6.4535 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 5.1245 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 6.9116 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 2.8482 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 1.9941 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5980 1.6473 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1972 0.5888 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 1.1911 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 -0.2709 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 0.7924 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 -0.5175 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -0.4711 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -1.8743 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -0.5551 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -1.8445 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -1.9472 -2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -3.3577 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -3.2037 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -1.8487 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -4.6695 -3.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -3.2699 -4.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 -4.5994 -3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 -5.5929 -5.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 -5.7347 -5.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -4.4473 -6.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -2.1269 -3.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 -2.4037 -5.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 -3.2234 -5.2035 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 1 0 7 8 1 0 8 9 1 0 9 10 1 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 2 0 17 19 1 0 19 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 21 37 1 0 37 38 1 0 38 39 2 0 38 40 1 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 48 49 1 0 49 50 1 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 20 85 1 0 20 86 1 0 21 87 1 1 22 88 1 0 22 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 36112 1 0 40113 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 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END