5365703
 OpenBabel05082101313D

 46 46  0  0  0  0  0  0  0  0999 V2000
    0.9260   -2.2826   -0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -2.6342    1.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    2.1677   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    0.7145    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    2.6075   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -0.3058   -0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    2.4004    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.7530   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    3.0416   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022   -0.8838    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.1507   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -2.3308   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    1.5461   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -2.2238    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -2.6273   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    2.7876    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    2.1304    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -2.5052    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    2.3403   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    2.8200    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.5607    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    0.5483    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    2.0768   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    3.6715   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -0.1585   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -0.1402   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    2.8293    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    1.3270    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -2.3997   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -1.8663    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    2.6594   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    4.1251   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -0.6690    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570   -0.7985    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -0.1832   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    0.2179   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -2.5744   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3402    1.5032   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    2.2212   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -3.2327    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -1.5559    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -1.9655   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -3.6574   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    3.1675    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664    2.0141    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365703

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
13 0.14
14 0.28
15 0.06
16 -0.29
17 -0.29
18 0.66
2 -0.57
45 0.15
46 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051DFC700000001

>  <PUBCHEM_MMFF94_ENERGY>
9.6394

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18267869556573128820
10708813 3 18196094347923613416
12038231 1 18410856529696558724
12156800 1 15886965057310082708
12539773 59 17415266244453389309
12553582 1 17907019826167754601
13122387 1 18410856546839465616
13402501 40 17761772166684223916
14114207 22 16169947374563311553
1420 336 18411140225176460714
14251705 54 18266741474685593749
14251745 187 18343011177732006656
14251757 5 17181956856725435468
14765038 42 17622472822432738945
14931854 50 18410571781843928196
14940714 1 9199438426171706804
17093844 170 18196361739850468152
19930381 70 16898484113945902431
20765182 40 17979064213825150608
20905425 154 18270966872111662100
22749437 52 18409158935303862364
3014063 31 18196087974561132031
3052486 1 18407758141048684744
3524813 1 17828185916118691310
44154327 71 17763187934324348173
58250162 1 18338502046281444752

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.28
5.07
0.98
1.66
0.19
0.08
0.72
-0.76
-0.59
0.54
-0.22
-0.12
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
681.514

>  <PUBCHEM_SHAPE_VOLUME>
217.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
