20745
  -OEChem-09042102353D

 25 24  0     1  0  0  0  0  0999 V2000
    2.4928    1.2627   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.6044    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -0.1512   -0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0136   -0.2727   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.7115   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -0.5159    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    0.0163    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -0.4876    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    1.4643    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -1.6861    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -0.1182    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.6121   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    0.7935   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -0.7864   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -1.7564   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.0169    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -0.1824    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -1.5966    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    1.5223   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.5366    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    0.0971   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717   -0.4118    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    1.7729    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    1.6658    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765    2.1061   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20745

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
15 0.15
19 0.4
3 0.28
4 0.14
5 -0.29
7 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000510900000007

> <PUBCHEM_MMFF94_ENERGY>
7.5303

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272092712384821443
11062470 55 10159697997206307794
12162725 195 18410576175600771833
12897270 3 8646765603692925846
12932764 1 17132111329570070814
14325111 11 18341896272709176975
14390081 3 17203607064602520731
177051 138 17821731645451098579
18342897 137 14129068040370600209
18342897 55 12175322739531870866
20201158 50 13117999989581964817
20211469 26 17530962488550730483
20281407 28 15213020440151830459
20711985 344 13624353621303564070
21028194 46 17775568615272434782
21293036 1 14117792527010515199
23235685 24 15985385573207280955
3248919 1 18412541011564578798

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.26
1.15
0.88
0.62
0.45
0.01
-0.1
1.74
-0.27
0.01
0.23
-0.06
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.393

> <PUBCHEM_SHAPE_VOLUME>
116.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$