H-NMR crashes JAVA

Hi,

the Adenine major microspecies simulated with MSketch  (version 5.11) and JAVA 7 is:

NC1=C2N=CN=C2N=C[N-]1

throwing that against H-NMR and C-NMR prediction crashes the JRE.

I think the use of charged species is valid because NMR spectra are highly ph-dependent.

#
# A fatal error has been detected by the Java Runtime Environment:
#
#  EXCEPTION_ACCESS_VIOLATION (0xc0000005) at pc=0x000000005c7495f4, pid=73724, tid=73476
#
# JRE version: 7.0_11-b21
# Java VM: Java HotSpot(TM) 64-Bit Server VM (23.6-b04 mixed mode windows-amd64 compressed oops)
# Problematic frame:
# C  [t2k.dll+0x195f4]
#
# Failed to write core dump. Minidumps are not enabled by default on client versions of Windows
#
# An error report file with more information is saved as:
# XXXXXXXXXXX\hs_err_pid73724.log
#
# If you would like to submit a bug report, please visit:
#   http://bugreport.sun.com/bugreport/crash.jsp /># The crash happened outside the Java Virtual Machine in native code.
# See problematic frame for where to report the bug.
#

I also recommend to runthe whole PubChem database against the CNMR and HNMR to figure out such issues.

Cheers

Tobias

Dear Tobias,

Thanks for your report. I could reproduce the error (Marvin 5.11.0; Java 7).
The bug was fixed. Please update your Marvin/JChem to the latest available version (6.0.5).

Best regards,
Laszlo