HMDB0000797 RDKit 3D SAICAR 49 50 0 0 0 0 0 0 0 0999 V2000 -0.0430 1.3881 0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 0.1791 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -0.1213 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 0.6980 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 1.8242 0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 0.2422 0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 1.0610 0.3959 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1502 0.3863 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6147 -0.9150 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 -1.9055 0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9283 -1.0787 0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2231 1.2959 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 0.8144 -1.8912 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 2.0595 -0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 -1.3499 -0.7315 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 -1.7731 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -0.8245 -0.4996 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 -0.9010 -0.5425 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3786 0.2821 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 -0.1353 -0.3370 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6807 0.7926 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9620 0.2830 0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1092 1.2641 0.8920 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.3799 1.2901 0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5177 2.8544 1.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5415 0.6922 2.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 -1.4896 0.2976 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2963 -2.4001 -0.6488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 -1.8454 0.4850 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0757 -3.1764 0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 1.5361 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 2.1330 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 -0.6902 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 2.0097 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9729 1.0600 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 0.2109 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1971 -0.9347 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3175 2.9823 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 -2.7234 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -1.2222 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 -0.1369 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 0.7474 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6026 1.8405 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3266 3.1860 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3270 0.0902 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 -1.5233 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -2.7880 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -1.5517 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -3.7172 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 2 0 12 14 1 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 23 26 1 0 20 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 17 2 1 0 29 18 1 0 1 31 1 0 1 32 1 0 6 33 1 0 7 34 1 1 8 35 1 0 8 36 1 0 11 37 1 0 14 38 1 0 16 39 1 0 18 40 1 6 20 41 1 6 21 42 1 0 21 43 1 0 25 44 1 0 26 45 1 0 27 46 1 1 28 47 1 0 29 48 1 1 30 49 1 0 M END