81831
  -OEChem-04232417313D

 29 28  0     0  0  0  0  0  0999 V2000
    3.2886    0.0130    0.1274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513   -0.0063   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -2.4406    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    2.4446    0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693   -0.2027   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -1.1639    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    1.3460    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    0.0054   -0.8327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    0.0019    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    0.0076   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   -1.2515    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.2535    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.0004   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.0073   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -0.8159   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    0.9042   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -0.8620   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -1.2975    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -1.2736    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    1.2700    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    1.3060    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -0.8815    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.8870    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    0.8674   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -0.9142   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856    0.0020   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -2.5567   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368    2.4016   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -1.1044   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81831

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
9
5
3
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.38
10 0.28
11 0.28
12 0.28
13 0.27
14 0.11
15 0.36
2 -0.68
26 0.4
27 0.4
28 0.4
29 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.65
8 -0.9
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
4 1 5 6 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00013FA700000001

> <PUBCHEM_MMFF94_ENERGY>
23.0758

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.958

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18272368650974815664
12916754 54 16917068871363904988
12932764 1 18040154020123768164
13024252 1 13045945711786147477
13533116 47 18337104562386359642
14144814 61 18335702711141472056
14713566 1 18260543437872625883
15775835 57 17603304856021150562
187816 3 18410852166621449575
20279233 1 18342740736742556926
20528008 55 18410569608579783023
20645477 70 16845018905857866742
23380061 50 18337946895793525248
23402539 116 18341886386248258949
23557571 272 18196938983576064346
23559900 14 18412821408936806800
3248919 1 18411142424437112846
74978 22 18333454257102133116

> <PUBCHEM_SHAPE_MULTIPOLES>
251.77
7.37
1.71
1.04
4.83
0.05
-0.03
-0.03
-0.58
-1.02
0.47
0.2
-0.04
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.876

> <PUBCHEM_SHAPE_VOLUME>
159.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$