75472
  -OEChem-10091913013D

 33 33  0     0  0  0  0  0  0999 V2000
   -3.1954    0.0525    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -0.0206    0.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    1.2745    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -1.2875    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    1.2522    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.2021    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.0388   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    1.7257   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    2.3958    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -1.7474   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -2.4317    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.0502    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.1649   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    1.2705    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.2139    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -2.0933   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    0.0328   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    1.8460   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    1.0368   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    2.7014   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    2.1029    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    2.6571    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    3.3182    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -1.9126   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -2.7021   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -1.0407   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.7354    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -2.1380    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -3.3290    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -0.9228    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    0.8014    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137   -0.0546   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    0.8646   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  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  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75472

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
12 0.27
2 -0.81
3 0.27
33 0.4
4 0.27
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000126D000000001

> <PUBCHEM_MMFF94_ENERGY>
33.2444

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338792424640957055
12423570 1 17843694501911700886
12524768 44 17982455893093793511
14817 1 9325696974281843069
16945 1 18338499898539327043
18185500 45 18339080372033194939
193761 8 17762054741325517266
20511035 2 18121221140782322299
21040471 1 17904765831567511985
21922407 69 15222369398618004402
22344851 12 14436145531981173600
22802520 49 16897399965579428020
23419403 2 17398335972618923508
23552423 10 18046357335425084751
23559900 14 17909288106599903356
241688 4 17905337221015365755
2748010 2 18121500421241734763
5084963 1 18191024714687892463

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
2.69
2.6
1.15
0.09
1.5
-0.37
-0.95
0.3
-0.11
0.23
0.01
-0.31
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.757

> <PUBCHEM_SHAPE_VOLUME>
144.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$