21630916
  -OEChem-12282219543D

 38 38  0     1  0  0  0  0  0999 V2000
    0.0068    0.3355   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    0.1529    0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224   -1.2152   -0.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -1.2160    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    0.1118   -0.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9519    1.3553    0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4193   -1.0611   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    1.4763   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    0.1818   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -1.5818    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -2.4261   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    0.0189    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095    2.6814    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    0.0533   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -0.0402    0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5409    1.1731    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.2461    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -1.0072   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.9272   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186    2.2563    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    1.7576   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -1.8021    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -2.4800    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -0.7875    2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -2.6438   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -2.2509   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -3.3308   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -0.0591    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    2.8666   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    2.6956    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    3.5220    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    0.3992   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    0.1323   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -0.1383    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    1.2511   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    2.1012    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350    1.0838    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023   -1.2713    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 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 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21630916

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
10
9
4
18
15
17
3
8
6
13
2
12
11
5
7
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 -0.29
14 -0.29
15 0.42
2 -0.57
28 0.15
3 -0.68
32 0.4
33 0.15
38 0.4
5 0.42
7 0.06
8 0.06
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
014A0FC400000001

> <PUBCHEM_MMFF94_ENERGY>
39.4662

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342742905268271303
10980938 120 18411138021847688371
11132069 177 18412823590279111210
11471102 20 18411698755719447269
11680611 10 17612309650020197288
116883 192 17837774422249113429
11806522 49 18337672018129427567
12500047 106 18260543416740550671
12654215 9 18409164377096231869
13140716 1 18267294529762138264
14251717 144 18411699902507318327
14252887 29 18201730530389846878
14993402 34 18273218607579952462
15501101 241 18186520999112249061
15757776 16 18334574624758737203
15852999 172 16081381721251241059
16945 1 18337689550275418706
18186145 218 18130240310406348837
19010151 120 18342746208198621936
193761 8 17763748693817951276
20511035 2 17828217806393048006
20606313 2 18411984662949380992
20645477 70 18338232666244239431
21421861 104 17753612343197378817
21452121 103 18201427057139220824
21501502 16 18048036276880465800
21730867 7 18408604760221743239
23402539 116 18273207604179760230
23402655 69 18412825759738892077
23559900 14 18269273465423342318
2748010 2 18052829332108496940
3060560 45 18272650138604345951
34934 24 18339920420676657721
4072396 5 18262785281756894936
528886 8 18272647961314317858
53655031 270 18410573955282164416
53812653 166 18260548934977116635
8272917 22 18200037227286709679
9999458 23 17967814993863688860

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
6.69
2.23
0.97
6.57
0.25
-0.07
0.47
-0.25
-0.48
-0.03
-0.24
-0.27
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.817

> <PUBCHEM_SHAPE_VOLUME>
184.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$