17305
  -OEChem-10091912213D

 19 18  0     0  0  0  0  0  0999 V2000
   -0.4280   -1.8744    1.5947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -1.8884   -1.6442 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -0.7943   -0.0458 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.1918    0.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    0.4988    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    0.8709   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    0.3918   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    1.2453    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    1.7422    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    0.5543   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    1.7317   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955    0.0750   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.3519    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    2.0650   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    1.5499    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    0.3863    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    1.6961   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    2.0831    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    2.4956   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17305

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
10
8
3
13
4
6
12
5
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.32
2 -0.68
3 1.54
4 -0.55
5 -0.55
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000439900000001

> <PUBCHEM_MMFF94_ENERGY>
2.3146

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16969430093084992397
12932764 1 17842569723645099368
14390081 3 18411699850999722957
14817 1 11487187245026617983
15775835 57 18411133628006909037
170605 34 18339362942516904721
20653085 51 18271813440425679220
21028194 46 18412270531630273136
21061003 4 16738583855910418242
21524375 3 18410568479019526749
23211744 41 18335708191477517693
23418878 81 17702669834746867119
68250623 7 18410849954075767943
76951 1 17466533116912722479

> <PUBCHEM_SHAPE_MULTIPOLES>
183.05
4.24
2.25
1.33
1.27
0.55
-0.06
-4.17
-0.04
-0.66
0.12
-0.14
1.21
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
295.698

> <PUBCHEM_SHAPE_VOLUME>
129.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$