NMPC 643-benzenesulfonic acid ; methyl ester (6630)
  -OEChem-12012306383D

 19 19  0     0  0  0  0  0  0999 V2000
    1.3765   -0.0040   -0.4566 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.0027    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -1.2712   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.2591   -1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.0007   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    1.2086   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.2075   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.2113    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -1.2047    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    0.0047    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    0.0017    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    2.1605   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -2.1617   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    2.1528    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -2.1440    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    0.0068    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    0.8985    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -0.8930    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -0.0012    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6630

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
10 -0.15
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.46
3 -0.65
4 -0.65
5 -0.01
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000019E600000001

> <PUBCHEM_MMFF94_ENERGY>
14.5302

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342741853301905779
12716758 59 18270407075012434323
12932764 1 17203338801150934631
15219456 202 17917429787574138682
16945 1 18272660094638971173
20201158 50 17988921167309277835
20645464 45 17775283867625518699
20871998 184 18129379461516450631
21040471 1 18339370639008453061
23402539 116 18270099285040042277
23552423 10 18334307452292342439
2748010 2 18122354475762857751
3248919 1 18411142437269208661
369184 2 17132114615562793923
5084963 1 18198639751875362775

> <PUBCHEM_SHAPE_MULTIPOLES>
212.62
4.93
1.39
1.01
1.43
0
0
-0.01
-1.53
-0.53
0.21
0.86
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.59

> <PUBCHEM_SHAPE_VOLUME>
126.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$