NMPC 644-benzenesulfonyl chloride (7369)
  -OEChem-12012306393D

 15 15  0     0  0  0  0  0  0999 V2000
    2.3064   -0.0066    1.7484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    0.0033   -0.2163 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    1.2762   -0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.2627   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096    0.0005   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    1.2074   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -1.2085   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.2052    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -1.2108    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.0040    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    2.1607   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -2.1598   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    2.1448    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -2.1521    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -0.0057    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  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 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7369

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 1.49
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>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001CC900000001

> <PUBCHEM_MMFF94_ENERGY>
13.7263

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342451595037973107
12423570 1 9705241395888557144
12524768 44 18336551611227118389
12716758 59 18270679766675516691
12897270 3 18267316485033672612
12932741 1 17132117973868477812
14325111 11 18410863139867472677
16945 1 18188770539926032611
19973954 147 18411708668282433397
20645464 45 17703496761990492186
21040471 1 18339642218253939077
23552423 10 18334019384303449031
2748010 2 18340773650163042271
29004967 10 16128661825083715439
3248919 1 18411132545827650589
369184 2 17167856482875262049
5084963 1 18271531879364941337

> <PUBCHEM_SHAPE_MULTIPOLES>
199.78
4.09
1.45
1.04
0.11
0
0.39
-0.01
0.46
-0.29
-0.2
0.97
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.975

> <PUBCHEM_SHAPE_VOLUME>
121.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
