HMDB0069597 RDKit 3D TG(i-24:0/16:0/i-13:0) 170169 0 0 0 0 0 0 0 0999 V2000 -5.3290 3.6493 8.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 3.9160 7.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 2.7651 6.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 3.1246 4.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3259 2.2213 4.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 0.8746 3.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 -0.1082 4.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -1.4891 4.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 -2.5172 5.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 -3.0977 6.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -3.9188 5.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 -3.6300 4.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 -2.8452 5.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 -1.4330 5.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -0.5456 4.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -0.5104 3.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 0.4418 4.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 -1.4605 2.9862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -1.3202 2.2463 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9024 -2.5751 2.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -2.1411 1.4458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 -1.3029 2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -0.9829 3.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 -0.6988 1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 -1.0376 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1934 -2.4830 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9567 -2.6810 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2880 -2.2968 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -3.1037 -2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4976 -2.5264 -4.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -3.3458 -4.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 -2.8982 -5.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 -1.7659 -5.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 -0.4829 -5.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 0.6046 -5.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 1.9477 -4.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 2.2661 -3.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 1.8428 -2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 1.9617 -1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 3.2401 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 3.8101 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7714 5.1162 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 5.6795 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 6.0273 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 6.5891 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 7.1854 -1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 -1.0455 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 -2.2167 0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 -2.3328 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 -1.3337 -1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -3.6041 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 -3.8908 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 -3.7987 -3.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1355 -2.6090 -3.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -1.4592 -4.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -0.4894 -3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3674 -0.8164 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 0.4225 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 1.3504 -1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0458 0.8384 -2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8659 1.8896 -3.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1241 -0.4244 -3.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4103 3.7397 8.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 4.3491 9.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 2.6316 8.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9671 4.1113 6.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 4.8360 6.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 2.7133 6.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 1.8507 6.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 3.3601 4.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 4.1151 4.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 2.7917 3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 2.2128 4.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 0.4024 2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7097 1.0025 3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 0.2147 5.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 -0.2698 5.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 -1.2780 3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 -1.7542 3.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6156 -2.1546 5.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1241 -3.4157 4.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 -3.7556 6.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -2.2622 6.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -4.5469 6.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 -4.8202 5.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -4.6262 4.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -3.1983 3.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 -3.3938 6.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 -2.8931 5.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 -1.0808 6.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -1.2017 6.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 0.4488 5.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 -0.9623 4.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 -0.4313 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -3.0443 3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 -3.3057 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 0.4414 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 -0.8369 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -0.4222 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1348 -0.7053 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2771 -3.1129 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 -2.8195 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 -2.0801 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2322 -3.7583 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0214 -2.4680 -3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 -1.2006 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3269 -4.1512 -2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 -3.0172 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2026 -1.5162 -3.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 -2.5466 -4.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 -3.6022 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8365 -4.3634 -4.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 -2.7329 -6.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 -3.7697 -6.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -2.0472 -5.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 -1.5663 -6.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -0.2175 -5.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 -0.7024 -4.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 0.6447 -6.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 0.2344 -5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 2.4676 -5.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 2.5862 -5.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 3.4190 -3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 2.0562 -2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 2.5504 -3.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 0.8647 -3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 1.4330 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 1.2314 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 3.1609 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8077 3.9854 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 3.1142 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 4.0330 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 4.8162 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 5.7953 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 6.6305 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 4.9811 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 5.1892 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 7.2628 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2923 5.7215 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 7.1041 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 7.3663 -2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 7.0227 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 8.0670 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -0.8941 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 -0.2048 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 -3.8837 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2037 -4.3802 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 -3.4259 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 -5.0364 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -4.6500 -3.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 -4.2881 -3.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -2.2371 -3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -3.0233 -4.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 -1.8421 -4.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -0.7977 -4.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 0.2878 -3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 0.2012 -2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -1.2427 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0808 -1.6086 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 0.9425 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 0.0525 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 1.8042 -2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 2.2477 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6218 0.6812 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2818 2.2634 -3.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7996 1.4011 -3.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1960 2.6781 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3022 -0.5541 -3.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0588 -0.4243 -3.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 -1.2853 -2.4380 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 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 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 43 44 1 0 44 45 1 0 44 46 1 0 19 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 19 94 1 1 20 95 1 0 20 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 25100 1 0 26101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 44137 1 0 45138 1 0 45139 1 0 45140 1 0 46141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END