Alchemy molecule file formatExample
21 ATOMS, 21 BONDS, 0 CHARGES, ASPIRIN
1 CAR -2.1016 -1.1628 -0.4897 -0.0592
2 CAR -1.5789 -2.3192 0.0985 -0.0608
3 CAR -0.2880 -2.3169 0.6237 -0.0463
4 CAR 0.4982 -1.1562 0.5665 0.0767
5 CAR -0.0060 -0.0142 -0.1081 0.0989
6 CAR -1.3176 -0.0099 -0.5663 -0.0302
7 C2 1.8754 -1.2008 1.1918 0.2937
8 O2 2.3237 -2.2044 1.7241 -0.2593
9 O3 2.6701 -0.1455 1.1998 -0.3274
10 O3 0.5437 1.1640 0.0040 -0.2771
11 C2 0.4587 1.8545 1.1222 0.2640
12 O2 1.0904 2.8925 1.2405 -0.2648
13 C3 -0.4520 1.4066 2.2316 0.0218
14 H -3.0887 -1.1326 -0.8969 0.0618
15 H -2.1972 -3.2070 0.1331 0.0617
16 H 0.0906 -3.2334 1.0831 0.0626
17 H -1.6981 0.9134 -0.9708 0.0643
18 H 2.3570 0.6120 0.7625 0.2205
19 H -0.9700 0.4657 2.0214 0.0330
20 H -1.2187 2.1784 2.3783 0.0330
21 H 0.1367 1.2646 3.1468 0.0330
1 2 1 AROMATIC
2 3 2 AROMATIC
3 4 3 AROMATIC
4 5 4 AROMATIC
5 6 5 AROMATIC
6 6 1 AROMATIC
7 7 4 SINGLE
8 8 7 DOUBLE
9 9 7 SINGLE
10 10 5 SINGLE
11 11 10 SINGLE
12 12 11 DOUBLE
13 13 11 SINGLE
14 1 14 SINGLE
15 2 15 SINGLE
16 3 16 SINGLE
17 6 17 SINGLE
18 9 18 SINGLE
19 13 19 SINGLE
20 13 20 SINGLE
21 13 21 SINGLE
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