69709048
  -OEChem-04252412113D

 23 23  0     0  0  0  0  0  0999 V2000
    0.8394    0.0352   -0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -2.8131   -0.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    0.8546    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.7077    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.2723   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -2.0407    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847   -0.4477    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    1.5123   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    0.7924    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    1.7724   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041    0.3807    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391    0.0739   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.3155    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -1.9415    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -2.5894    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.2013    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    2.2805   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    0.9948    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    2.7378   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -3.6696   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -0.3471   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    0.0903   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.7356    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69709048

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
35
37
42
9
21
20
47
45
39
29
44
40
25
26
30
10
31
22
24
4
34
5
7
28
6
18
33
16
2
27
11
19
17
46
43
14
13
23
41
3
12
32
15
38
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.23
10 -0.15
11 0.71
12 -0.14
13 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.4
21 0.15
22 0.15
23 0.15
3 -0.57
4 -0.14
5 0.08
6 0.42
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0427ACF800000001

> <PUBCHEM_MMFF94_ENERGY>
37.1515

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
13024252 1 14129053721028814773
13380535 76 18261674749469844779
13581323 91 18260551142817088364
14577589 140 18334861623200572890
15219456 202 18267029353453099207
15309172 13 18336270063246558689
15669948 3 18262805193446857558
15775835 57 18409449154744219555
16945 1 17821733827457833169
18186145 218 18200323091440473948
19422 9 17385450925070988768
20510252 161 18413112736120647473
20524608 308 18343020033796484070
20645464 45 18272373074537831964
20645477 56 18410011053016572736
20871998 184 18337683025909152119
23388829 49 16901019583527344469
23402539 116 18342169020866405839
23419403 2 13712019973015052525
23559900 14 18272091583483564870
257057 1 17549254191449949807
2748010 2 17682412351592675797
43471831 8 18114743741832457635
4663303 62 17982177716615361415
5706482 22 18337101294068838347
6333449 129 18410571807629490381
69090 78 18342173384004565071
7364860 26 17908705029758773551
77492 1 17022912263047985052
81228 2 18050271863224231275

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.33
2.03
0.9
5.11
1.39
-0.06
-1.79
-0.78
-1.24
0.33
0.09
0
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.432

> <PUBCHEM_SHAPE_VOLUME>
140.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$