25670
  -OEChem-04192418213D

 36 35  0     0  0  0  0  0  0999 V2000
   -2.7292   -0.4584    1.2630 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.5059    1.7953 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -0.0456    1.9175 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -0.0171    0.8299 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.9418   -0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    1.4419    0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163    0.0404   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.8254   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953   -0.1693    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426    1.5180   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829   -0.1131    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -2.3356   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    2.0029   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -2.9374   -1.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    3.3465   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -1.8960   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -0.6716   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -0.5753   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057    0.4346    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167   -1.2198    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323    0.1219   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    1.7015   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    1.8903   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    2.1468    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -0.7230   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    0.9438    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -2.5132    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -2.7979    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    2.1331   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    1.3313   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -4.0150   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -2.7591   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -2.4717   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    3.8076   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    3.2365   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    4.0230   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25670

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
13
5
32
29
31
34
8
14
3
2
12
25
15
35
21
6
9
24
23
11
10
4
27
18
16
28
22
7
26
30
36
19
17
20
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
11 0.46
12 0.28
13 0.28
2 -0.48
3 -0.68
4 1.47
5 -0.55
6 -0.55
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 7 8 9 10 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000644600000001

> <PUBCHEM_MMFF94_ENERGY>
15.8154

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18194965132502582220
12596599 1 18259987037886898501
12616999 72 18271248325734913739
12617007 42 18264779770090393718
13899415 180 18119237377388843798
14250199 8 18335427863267877937
14863182 85 17917991685529864158
15806764 133 18042990700062648473
18186145 218 17676487241990816593
19786989 88 18263083365187587523
20233049 118 16733252457498015088
20645477 70 18335424594670898841
20671657 53 18196098733048520150
21524375 3 17613170967378931736
23526113 38 18115890511164687330
23532345 88 18343025462629572791
23557571 272 18270950263784657489
23598291 2 17914358799899813043
3060560 45 18339933718111703948
3286 77 17168132421528345625
4175511 335 17846494837947371154
5262128 65 18337119959817371617
5281201 14 18337114471307901863
633830 44 18260829276931683115

> <PUBCHEM_SHAPE_MULTIPOLES>
312.35
8.77
2.93
1.88
9.55
1.11
-0.21
0.23
0.24
-4.12
2.5
-1.32
-0.67
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.73

> <PUBCHEM_SHAPE_VOLUME>
215.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$