HMDB0251081 RDKit 3D Dexamethasone isonicotinate 68 72 0 0 0 0 0 0 0 0999 V2000 2.4988 -0.5173 2.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 0.4758 2.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 -0.2201 2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -0.4079 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 -0.9902 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 -1.4637 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 -1.0021 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 -1.1921 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2748 -2.0802 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8625 -2.2574 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7599 -3.1017 -1.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3981 -1.4226 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 -0.5393 -1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -0.2950 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 1.0808 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -0.3402 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -1.0602 -1.8002 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 1.0341 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 1.3518 -2.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 1.1056 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 0.9927 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 2.0578 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 0.9963 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 0.0354 0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 2.2985 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 3.2745 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 2.6277 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 1.6210 -0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7526 0.6440 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 0.6238 0.9028 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -0.3573 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -0.3879 -2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 -1.3597 -3.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 -2.2795 -2.7372 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 -2.2844 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1903 -1.3285 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 0.0231 3.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -1.1997 3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 -1.1493 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 1.2825 3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 -1.1271 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6506 0.4428 2.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 -1.0390 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -2.0024 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 -2.5963 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -1.1815 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 0.0351 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -1.6986 2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 -2.7192 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8257 -1.5345 -3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 0.0686 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8586 1.4263 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2105 1.8240 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4280 1.0550 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 1.8291 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 2.3121 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 2.0956 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 0.2688 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 2.9705 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6105 1.6930 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 2.2761 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 0.1444 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 3.3053 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 3.2930 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5786 0.3505 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6803 -1.3845 -4.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 -3.0415 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 -1.3546 0.4723 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 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 23 2 1 0 36 31 1 0 21 4 1 0 16 5 1 0 14 8 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 3 41 1 0 3 42 1 0 4 43 1 0 5 44 1 0 6 45 1 0 6 46 1 0 7 47 1 0 7 48 1 0 9 49 1 0 12 50 1 0 13 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 18 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 22 59 1 0 22 60 1 0 22 61 1 0 24 62 1 0 27 63 1 0 27 64 1 0 32 65 1 0 33 66 1 0 35 67 1 0 36 68 1 0 M END