91655
  -OEChem-04232406313D

 26 25  0     1  0  0  0  0  0999 V2000
    1.0829   -2.0339    0.3744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    0.5056    1.9295 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    1.6710   -0.6380 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -0.9453    0.0593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -0.5440   -2.7923 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -0.0094   -0.9219 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    0.3930   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    1.3186   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -1.0896    0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -0.5092   -0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7825    1.9174    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -1.4562    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    0.1248    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    3.1253    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -2.4680    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -0.7429   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757    1.1947    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    2.2308    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -0.5702    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -1.8928   -0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    3.6147    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    3.8491   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    2.8329    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619   -2.7755    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -3.3548    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243   -2.0482    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 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
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91655

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
7
6
14
12
13
8
3
10
5
2
9
4
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 0.57
11 0.28
12 0.28
13 0.87
2 -0.29
3 -0.29
4 -0.29
5 -0.68
6 1.49
7 -0.55
8 -0.55
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001660700000001

> <PUBCHEM_MMFF94_ENERGY>
12.2965

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 17974857477493237963
12932764 1 17489019465904439190
13380535 21 18193001421915107078
13764800 53 18272368650816631729
14178342 30 18262507101157412866
14787075 74 17393893185533489906
15295992 7 17703220720195033536
15775835 57 17842833326566923088
15852999 172 17463929597911062806
15906896 17 18272082739460178469
16945 1 18057026120478006998
17844478 74 18272654601017201058
20082192 1 17750216033325482350
20510252 161 18263363744910682098
20511035 2 18057882433534709974
20645476 183 18194681471297814841
21524375 3 17842270363944910093
22959321 28 18201159969865244388
23419403 2 16389819235736755958
23598288 3 18273216395629727220
298252 57 16985447349356347677
3248919 1 18263906831083419012
45790113 50 18338521936280384094
81228 2 18336272275639876345

> <PUBCHEM_SHAPE_MULTIPOLES>
306.26
6.32
2.86
1.85
3.6
1.32
-1.01
-0.28
1.71
-2.97
1.16
-0.59
-0.34
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.747

> <PUBCHEM_SHAPE_VOLUME>
209.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$