NMPC 1379-p-chlorobenzenesulfonyl chloride (7398)
  -OEChem-12162307233D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.6849   -0.0095   -1.7766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -0.0035   -0.1185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.0028    0.1982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    1.2761    0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.2628    0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    0.0009    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    1.2082    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -1.2078    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    1.2068   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -1.2092    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -0.0020   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264    2.1610    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -2.1592    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.1550   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -2.1585   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  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 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7398

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 -0.15
11 0.18
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.18
3 1.49
4 -0.65
5 -0.65
6 -0.01
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 6 7 8 9 10 11 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>
00001CE600000001

> <PUBCHEM_MMFF94_ENERGY>
14.5106

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18411429410057518970
12138202 97 17241026748426470679
124424 183 17604134961572281858
14325111 11 18410860975251389272
14993402 34 18059565901901237502
15775835 57 17632578227813242425
16945 1 18411414020909856258
18186145 218 18186245026389480156
19026448 4 15864072048994631864
19026448 5 15913330217158362170
200 152 18272079544068066991
20201158 50 18334573529558011259
23235685 24 18409729556311473832
23402539 116 18131628959712526676
23402655 69 18268416954993401005
2748010 2 18122063375695897164
29004967 10 18409453574334171282
3248919 1 18410006624303579162
5084963 1 17822293551711343705
528886 8 18411136905066514416
8030462 33 18272080591633690733

> <PUBCHEM_SHAPE_MULTIPOLES>
222.23
5.53
1.37
1.01
2.11
0
-0.41
-0.02
-0.67
-0.07
0.2
-1.02
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.957

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
