74816
  -OEChem-10101916183D

 32 32  0     0  0  0  0  0  0999 V2000
   -2.3652    1.7428    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    1.2987   -1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    0.4889   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.4956    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -0.2545    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -0.2513    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.4445   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738   -0.2383    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.8384   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.3945    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    1.4704    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -1.6494    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.6461    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -2.3452    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    1.5305   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    0.4327    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -0.5375    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -1.1257    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    1.4537   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -0.0618   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    1.4278   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -1.0298   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -1.0196    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.2299   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    2.2466    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    0.9409    2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    2.0059    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -2.2295   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -2.2384    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -3.4314    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    1.5432    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.9549   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 15  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
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74816

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
12 -0.15
13 -0.15
14 -0.15
15 0.15
2 -0.68
28 0.15
29 0.15
3 0.42
30 0.15
31 0.4
32 0.4
4 0.42
5 -0.14
6 -0.14
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 3 8 9 hydrophobe
3 4 10 11 hydrophobe
6 5 6 7 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001244000000002

> <PUBCHEM_MMFF94_ENERGY>
49.8828

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339921519898447166
10608611 8 18412823598853377504
11132069 177 18336546135481562611
13380535 21 18339092560992632038
13380535 76 18411136926547171014
13705890 14 15051729807072228036
13764800 53 18337680839738877467
14325111 11 18410293613986623330
15219456 202 18115026282335116487
15309172 13 18410583889784002795
15775835 57 18341898497512707842
16945 1 18201432562754569851
18186145 218 18202563994684745792
19107657 9 18337403676761982917
200 152 18343008996363198495
20281407 28 7925914785369662220
20361792 2 9295287248584861489
20510252 161 18125159582901337890
20645477 56 18266180711371724936
21028194 46 18408040714666630563
21296965 67 9367343751917542943
21524375 3 18410292510217412715
230 275 18410007715357108594
23402539 116 18130779057955417229
23419403 2 16249622191637036073
23463225 33 18333449824701242762
23493267 7 17530962432447169401
23557571 272 17628642156706254038
23559900 14 18272938250460666828
25 1 18341897346593503694
2748010 2 18410298037914136846
305870 269 18265329517050739282
53812653 166 18342176674223723130
6333449 129 18270676596752450663
69090 78 18131064978270992343
7364860 26 18127693720975223006
74978 22 18339078302159710000
8030462 33 18129653102572715197
81228 2 17833542775350380075

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.83
1.95
1
0.05
0.73
0.14
-1.97
-0.08
0.14
-0.13
-0.19
-0.42
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.379

> <PUBCHEM_SHAPE_VOLUME>
161.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$