HMDB0060617 RDKit 3D Penicilloic acid 44 45 0 0 0 0 0 0 0 0999 V2000 3.9018 2.1088 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 1.3046 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4726 1.4210 -1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 1.8136 0.5215 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 0.5515 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2849 -0.1798 2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -0.8795 1.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 -0.5261 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 0.4334 1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 -1.2787 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 -0.7865 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 -1.3192 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9204 -0.8830 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0858 0.1094 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9636 0.6663 -2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 0.2127 -1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -1.0151 3.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 -2.2308 3.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 -0.4923 4.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -0.2262 1.3641 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 -0.1424 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -0.7819 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -1.2979 0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 -0.8518 -1.7335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 3.0952 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 2.2801 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 1.6643 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 2.4822 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 0.8674 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 1.0094 -2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 1.1214 2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 0.6121 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 -1.6594 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -1.1699 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 -2.3410 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5555 -2.0996 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8100 -1.2982 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0841 0.4597 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1244 1.4419 -2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 0.6565 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 -0.3071 5.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 -0.1991 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -0.6640 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -1.6822 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 17 19 1 0 5 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 2 1 0 16 11 1 0 1 25 1 0 1 26 1 0 1 27 1 0 3 28 1 0 3 29 1 0 3 30 1 0 5 31 1 0 6 32 1 0 7 33 1 0 10 34 1 0 10 35 1 0 12 36 1 0 13 37 1 0 14 38 1 0 15 39 1 0 16 40 1 0 19 41 1 0 20 42 1 0 21 43 1 0 24 44 1 0 M END