Useful suggestion from @adalke, write the title here many tools do this and even the CDK reader expects it.

johnmay · johnmay · commit 59957a1f0829 · 2021-01-10T19:26:29.000Z
diff --git a/storage/io/src/main/java/org/openscience/cdk/io/XYZWriter.java b/storage/io/src/main/java/org/openscience/cdk/io/XYZWriter.java
@@ -148,7 +148,7 @@ public void writeMolecule(IAtomContainer mol) throws IOException {
             writer.write(s1, 0, s1.length());
             writer.write('\n');
 
-            String s2 = null; // FIXME: add some interesting comment
+            String s2 = mol.getTitle();
             if (s2 != null) {
                 writer.write(s2, 0, s2.length());
             }

Original file line number	Diff line number	Diff line change
`@@ -148,7 +148,7 @@ public void writeMolecule(IAtomContainer mol) throws IOException {`
`148`	`148`	`writer.write(s1, 0, s1.length());`
`149`	`149`	`writer.write('\n');`
`150`	`150`
`151`		`- String s2 = null; // FIXME: add some interesting comment`
	`151`	`+ String s2 = mol.getTitle();`
`152`	`152`	`if (s2 != null) {`
`153`	`153`	`writer.write(s2, 0, s2.length());`
`154`	`154`	`}`