KEGG:C11171 Sodium deoxycholate ISISHOST03240423272D 1 1.00000 0.00000 10741 34 36 0 1 0 999 V2000 4.0182 -12.7060 0.0000 C 0 0 1 0 0 0 0 0 0 3.3113 -13.1095 0.0000 C 0 0 1 0 0 0 0 0 0 4.0286 -11.8991 0.0000 C 0 0 1 0 0 0 0 0 0 5.4182 -12.7233 0.0000 C 0 0 0 0 0 0 0 0 0 2.6148 -12.6957 0.0000 C 0 0 1 0 0 0 0 0 0 3.3113 -13.9198 0.0000 C 0 0 0 0 0 0 0 0 0 4.7320 -11.4991 0.0000 C 0 0 2 0 0 0 0 0 0 3.3251 -11.4853 0.0000 C 0 0 2 0 0 0 0 0 0 4.0217 -11.0853 0.0000 C 0 0 0 0 0 0 0 0 0 5.4217 -11.9164 0.0000 C 0 0 0 0 0 0 0 0 0 1.9079 -13.1026 0.0000 C 0 0 2 0 0 0 0 0 0 2.6217 -11.8853 0.0000 C 0 0 0 0 0 0 0 0 0 2.6079 -14.3198 0.0000 C 0 0 0 0 0 0 0 0 0 4.7389 -10.6888 0.0000 C 0 0 1 0 0 0 0 0 0 1.9044 -13.9129 0.0000 C 0 0 2 0 0 0 0 0 0 1.2079 -12.6922 0.0000 C 0 0 0 0 0 0 0 0 0 1.9010 -12.2888 0.0000 C 0 0 0 0 0 0 0 0 0 5.4458 -10.2922 0.0000 C 0 0 0 0 0 0 0 0 0 1.2079 -14.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0.5010 -13.1026 0.0000 C 0 0 0 0 0 0 0 0 0 6.1527 -10.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0.5010 -13.9129 0.0000 C 0 0 1 0 0 0 0 0 0 6.8527 -10.2888 0.0000 C 0 0 0 0 0 0 0 0 0 7.5561 -10.6922 0.0000 O 0 5 0 0 0 0 0 0 0 6.8527 -9.4750 0.0000 O 0 0 0 0 0 0 0 0 0 1.8975 -14.7233 0.0000 H 0 0 0 0 0 0 0 0 0 3.3208 -10.6583 0.0000 O 0 0 0 0 0 0 0 0 0 4.2292 -13.5000 0.0000 H 0 0 0 0 0 0 0 0 0 5.5250 -11.2792 0.0000 H 0 0 0 0 0 0 0 0 0 2.6083 -13.5167 0.0000 H 0 0 0 0 0 0 0 0 0 4.0208 -10.2750 0.0000 C 0 0 0 0 0 0 0 0 0 3.3042 -12.2833 0.0000 H 0 0 0 0 0 0 0 0 0 -0.2167 -14.3208 0.0000 O 0 0 0 0 0 0 0 0 0 9.8417 -12.6375 0.0000 Na 0 3 0 0 0 0 0 0 0 3 8 1 0 0 0 3 9 1 1 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 11 17 1 1 0 0 14 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 18 21 1 0 0 0 19 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 7 10 1 0 0 0 8 12 1 0 0 0 13 15 1 0 0 0 20 22 1 0 0 0 15 26 1 1 0 0 8 27 1 6 0 0 1 28 1 6 0 0 1 2 1 0 0 0 7 29 1 6 0 0 1 3 1 0 0 0 5 30 1 6 0 0 1 4 1 0 0 0 14 31 1 6 0 0 2 5 1 0 0 0 2 32 1 1 0 0 2 6 1 0 0 0 22 33 1 6 0 0 3 7 1 0 0 0 M CHG 2 24 -1 34 1 M END