NMPC 1509-Syringic acid (10742)
  -OEChem-12162311133D

 24 24  0     0  0  0  0  0  0999 V2000
    1.2089    2.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -2.1416    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    0.4378    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    0.7450    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -1.5229   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    1.3167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -1.0709   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.1962   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    0.2293    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494    1.1040   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -1.2837   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -0.4185   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    3.6457   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -3.4365    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    1.9293   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -2.2739   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    1.3973    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    3.6397    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    3.6399   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    4.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -3.6128   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -3.6130    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -4.1671    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660    0.5841    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10742

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.28
15 0.15
16 0.15
17 0.45
2 -0.36
24 0.5
3 -0.53
4 -0.65
5 -0.57
6 0.08
7 0.08
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 12 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000029F600000004

> <PUBCHEM_MMFF94_ENERGY>
57.1946

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266177425310053175
10967382 1 18410855413089282343
116883 192 17765428747500797399
13380535 76 17620753225001328932
13380536 305 18194690499234382524
14648413 74 18335983151226321257
15042514 8 16607168984907982307
16945 1 18338516442874754791
17990270 104 18409446994629221371
193761 8 17906453225665834692
20510252 161 15963721178108886648
20511035 2 17554325109386735476
20588541 1 18333734619339344678
20645477 70 18263916817199477911
20711985 365 17832988243516449871
20871998 184 17407948899722589638
21501502 16 17906739098720607558
21524375 3 17756419722626784697
2334 1 17618223248692847919
23526114 1 18411419492424333110
23530152 11 17834116720493704743
23552423 10 18340487876061237631
23557571 272 17408526144018690846
23559900 14 16613349344754528430
241688 4 18122346778727802280
2748010 2 18267580208768019966
54173680 148 17545321882623107579
7364860 26 18411701027783377571
81228 2 17759519971733502193

> <PUBCHEM_SHAPE_MULTIPOLES>
258.77
3.89
3.7
0.58
1.27
2.64
0
-1.9
0
-1.34
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.484

> <PUBCHEM_SHAPE_VOLUME>
147.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
