6992244
  -OEChem-10191920443D

 25 24  0     1  0  0  0  0  0999 V2000
   -2.7730    1.5724    0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -0.1026    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    0.4271   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.9197   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -0.5746    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    0.4825    0.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4812   -0.0670   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -0.7516   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.9059    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -1.0396   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -0.3315    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    1.3761    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    0.6343   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    1.1378   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    1.8740    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747   -0.7641    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -1.5318   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    0.3037    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    0.1000   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    0.8749    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -0.7982    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -0.6838   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    1.7648   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -2.7345   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -2.0406    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  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  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6992244

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
22 0.15
23 0.4
24 0.15
25 0.15
6 0.42
8 -0.29
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006AB17400000001

> <PUBCHEM_MMFF94_ENERGY>
2.4145

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17676196949340920856
14325111 11 18411418401982213456
14577589 140 17989485212484686543
177051 138 18341894134153210134
18342897 69 18410852204553871330
20211469 26 18272927258573772087
20279233 1 17274824631925594228
20828058 44 18412822465672932402
20871998 184 18202003248302839695
21061003 4 16988847214996707099
22485316 2 18408600332363694674
23402539 116 18200866289235290789
3248919 1 17489594432886490032
528716 315 18334297586573069846
75552 356 18411981364430302527

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.07
1.47
0.66
6.55
0.21
0.01
1.48
0.22
-1.76
-0.03
-0.01
0.03
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.789

> <PUBCHEM_SHAPE_VOLUME>
117.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$