HMDB0071887 RDKit 3D TG(8:0/13:0/13:0) 113112 0 0 0 0 0 0 0 0999 V2000 1.5261 -0.8245 5.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -1.0869 5.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -1.9694 4.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -2.1594 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -3.0411 2.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -3.1365 2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4755 -3.9420 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 -3.4643 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -2.0604 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 -1.6818 -2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1672 -0.2411 -2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 0.3296 -3.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 0.2928 -3.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 -0.5457 -3.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 1.1721 -4.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 1.2876 -5.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 1.4203 -4.4817 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2248 1.6126 -5.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 1.5449 -4.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 1.7112 -4.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 1.9279 -6.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 1.6695 -4.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 1.2394 -2.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 1.2335 -2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 0.8059 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4914 0.7742 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 0.3399 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 1.2184 1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 2.4543 -3.5622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 2.1359 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 0.9066 -1.9229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 3.0595 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 3.3121 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 2.0080 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 2.3704 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1178 1.3504 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 0.4425 2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 -0.4594 2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 -1.3870 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -2.3524 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -3.2499 2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 -4.2644 2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -3.5982 2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -1.7701 5.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.3094 6.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 -0.1350 5.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 -1.5100 6.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 -0.1328 4.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 -2.9262 4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 -1.4501 3.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 -1.1534 3.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -2.6007 4.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -4.0222 2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -2.5363 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 -3.6524 3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 -2.1253 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -4.9684 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5586 -4.0993 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 -4.1155 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 -3.6598 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0219 -1.3088 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4795 -1.9506 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 -1.8342 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3669 -2.2949 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 0.3993 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 -0.2013 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4001 -0.2305 -4.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2107 1.3788 -3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 0.3144 -6.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 2.0456 -6.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 0.4061 -3.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 0.9476 -6.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 2.6706 -5.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 0.8969 -4.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0514 2.6408 -4.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 1.9119 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 0.2135 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5550 0.5185 -3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3425 2.2695 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6581 -0.2326 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 1.4759 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9982 0.0086 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9841 1.7551 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6100 0.1977 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0974 -0.6713 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5482 1.5955 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3213 2.0881 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0592 0.6506 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 2.6703 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 4.0537 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 4.0157 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 3.6782 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 1.5739 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 1.3594 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 3.0714 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 2.9933 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 1.8986 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 0.7066 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 1.1357 3.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -0.0639 3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -1.1342 3.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 0.0299 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -1.9899 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -0.8205 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 -1.9136 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -3.0241 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 -2.7026 3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -3.8240 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 -4.9239 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 -4.8728 3.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 -2.7624 3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 -4.3394 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 -3.3328 1.6729 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 2 0 13 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 1 0 27 28 1 0 17 29 1 0 29 30 1 0 30 31 2 0 30 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 1 0 42 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 16 69 1 0 16 70 1 0 17 71 1 1 18 72 1 0 18 73 1 0 22 74 1 0 22 75 1 0 23 76 1 0 23 77 1 0 24 78 1 0 24 79 1 0 25 80 1 0 25 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 28 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 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 43113 1 0 M END