676598
  -OEChem-06192423163D

 25 25  0     0  0  0  0  0  0999 V2000
   -2.3514    2.9069    0.8896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -1.6400    0.0801 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -2.6514    1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -2.0395   -1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    0.5519   -1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.4379    0.6135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.7466    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -0.0856   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.6937    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    0.6810   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.6281   -1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    0.0201    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    1.4444   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    0.5241   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    1.5384    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -0.1096   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -1.1940    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    1.1412   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    0.0571    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.4085    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    0.9975    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.4457   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646    2.4802    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    1.1238    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    1.8856   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676598

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
10
31
28
21
19
9
22
15
32
33
6
13
24
3
30
12
17
16
11
4
14
20
18
7
2
27
5
8
23
29
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.14
11 -0.15
12 -0.15
13 0.14
14 0.75
15 0.35
16 0.15
17 0.15
18 0.15
19 0.15
2 1.45
20 0.42
3 -0.65
4 -0.65
5 -0.57
6 -0.79
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000A52F600000001

> <PUBCHEM_MMFF94_ENERGY>
14.8339

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18200312109352133457
11471102 22 15791734096339388724
11640471 11 18334570218127735097
11725454 13 16269352060668016930
12138202 97 17775004621810889270
12491281 212 18408322211476867456
13764800 53 18337966644258887257
13839132 238 18343588416840927662
14817 1 12211402586300311959
15209294 21 18041270084814453016
15775835 57 18260829293320547217
16945 1 18059560421354227322
17357990 137 18187936040528314684
1741750 31 18409451405549740656
20510252 161 18337114574155177515
20539926 19 18335148552738568972
20671657 1 18048887294775359563
21524375 3 18340485552336204971
21713013 43 14692270860171377477
22926399 65 18202004330618890832
23402539 116 18271237335135260143
23557571 272 18127700533067147892
2748010 2 16953346038121174158
305870 269 18192994816191771099
568465 68 14634869747325114104
5939293 188 16611395507821554345
6442390 28 18057349248359083163
81228 2 18044951300819754539

> <PUBCHEM_SHAPE_MULTIPOLES>
291.82
6.06
2.52
1.33
2.04
0.07
-0.15
4.75
0.15
-1.93
0.63
0.06
-0.2
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.005

> <PUBCHEM_SHAPE_VOLUME>
175.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
