6506
  -OEChem-05102413373D

 39 38  0     0  0  0  0  0  0999 V2000
    0.3720   -0.7968   -1.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.1888    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.0379    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -1.9436   -0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    1.3644   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -1.6843    0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.0478    0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    0.0796   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.5745    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -0.6912    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    1.2668   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.5299    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.8284    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    3.3514   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -0.9836    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -2.1988   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    4.2657    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648   -0.2862   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -3.0627    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    1.0691    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.3151   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -0.1756    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -1.6977    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -1.1463   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    3.8731   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    3.0513   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -1.7991   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -1.3904    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -2.7358   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -1.2712   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    3.7511    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    4.5594    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    5.1670    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    0.1418   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    0.5436    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0069   -0.9819   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -3.9857    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -2.5464    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3234   -3.3234    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6506

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
18
10
16
36
27
13
37
31
39
29
41
22
38
2
12
8
32
35
5
40
25
20
33
24
17
43
4
9
23
7
42
11
3
30
44
26
28
34
21
19
15
14
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.06
11 0.66
12 0.66
13 0.66
14 0.28
15 0.28
16 0.28
2 -0.43
24 0.4
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 -0.57
8 0.34
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000196A00000012

> <PUBCHEM_MMFF94_ENERGY>
19.777

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
11056379 131 18339652161414680294
11265709 11 18337393845993130163
12788726 201 18336814308749502323
13134695 92 18123466344106522445
13955234 65 17474958000897387235
15906896 17 18055901113808499477
16945 1 18340216180566836949
17980427 23 17417259852745639945
18222031 100 18268417113184633950
19784866 34 8285665098948465927
200 152 18113611318102270686
20671657 53 18196094563093938811
21202864 24 18268722610319496553
21304303 172 18272657853093538161
21339142 36 18337099138053252189
21426921 1 18411700950669203648
21501502 16 18043242445281257946
22112679 90 18196395773518980897
23402539 116 18186800292367256146
23419403 2 17903043932218989405
23557571 272 18410573976619805462
23558518 356 18189625942819499202
23598288 3 18198611156326400278
283562 15 18333447642842246930
298252 57 16697207038597490933
5104073 3 18188203184159073346
59755656 520 18050002190733422956
7364860 26 17833550480969556235
77188 2 18267867374935626609
81228 2 18186805738206114713

> <PUBCHEM_SHAPE_MULTIPOLES>
349.93
8.72
3.99
1.08
13.75
4.57
-0.31
-7.27
0.56
-6.25
0.82
-0.46
0.29
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.751

> <PUBCHEM_SHAPE_VOLUME>
211.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$