12732713
  -OEChem-12282219493D

 27 27  0     0  0  0  0  0  0999 V2000
    2.2772    0.3816    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214   -0.6944    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -0.1856   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.6300   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -0.2957   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -0.2977    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -0.5180   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -0.5199    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -0.8676   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    1.5371    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    0.3274    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223    1.7118    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -0.4290   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583   -0.4310    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656   -0.2081   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.2116    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.5995   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -0.6029    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874   -1.4482    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -1.4469   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    2.0379    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376    1.6696    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    2.0400   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    2.2461    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    2.2434   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144    1.6521    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12732713

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
11
16
2
12
3
7
4
14
6
9
10
8
5
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
12 0.66
13 0.06
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 -0.14
4 0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 3 5 6 7 8 9 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>
00C2492900000001

> <PUBCHEM_MMFF94_ENERGY>
23.0853

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 12757149082698235183
11132069 177 16588021333549428935
11769659 78 8646475315823190409
12119455 92 18333726901473316783
12251169 10 15936412255600708047
13214271 11 18335421304863152143
13675066 3 14056715746972243875
14911166 2 15769768044802939225
14943859 89 18343580750456270363
14993402 34 16989125357263412065
15209294 21 17458905925605763957
15775835 57 18130787884297820228
16945 1 15697993012379335107
17846911 113 16732979829953434783
18186145 218 18040990744093207358
187816 3 15626222412108207747
19026448 4 18337681836482798891
19026448 5 18411691063660029231
20112054 13 18260829332249442596
20645464 45 17603307054975892827
20645476 183 17703783743368685591
20645477 56 17022897978134315118
20871999 31 16844998117815188229
21119208 17 17418375796200735328
21293036 1 16128654141693177939
22713019 99 13183016324383479997
22926399 37 18059859488532956289
23402539 116 18341041960838130839
23402655 69 17989208153066905528
23559900 14 16950286170354943930
2748010 2 15359366421963338991
2838139 119 18267857299201183541
4175511 318 17203605982571644101
42 15 12324237256627981792
449060 50 18334017181385938343
633830 44 18334573551402100030
81539 233 17775008946668993862

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.82
1.23
1.07
3.97
0.57
0
4.14
0
0.35
0
-0.57
-0.19
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.925

> <PUBCHEM_SHAPE_VOLUME>
149.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$