73837
  -OEChem-10071912353D

 23 23  0     0  0  0  0  0  0999 V2000
   -0.3454    1.0010    0.2256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.0974    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    0.1370    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.4734   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    0.7837    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -1.3957    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -1.5787   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408    0.2784   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -0.6624   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    2.0075   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -0.6767    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    1.0511    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -2.2517    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -2.5877   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    1.1128   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    0.4639   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536   -0.6314   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -0.1834   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -0.2466    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -1.7233   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    2.0722   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.9124    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    2.0076    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73837

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.14
13 0.15
14 0.15
2 0.17
3 0.14
4 -0.14
5 0.17
6 -0.15
7 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
6 1 2 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001206D00000001

> <PUBCHEM_MMFF94_ENERGY>
20.1746

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18264494983419903180
12897270 3 18409445869463470573
12932764 1 17748543745165093083
13380535 76 18268142248520729304
14325111 11 18338236067578490001
14911166 2 18410579461451220094
14993402 34 18341896264388423830
16945 1 18410862027175530890
193761 8 18051133897631020426
20201158 50 18336546023569741615
21040471 1 18194968671460311880
23402655 69 18194386811525899309
23552423 10 18191026900952976586
241688 4 17763473811473745466
2748010 2 18194411206164368174
29004967 10 18336274435407247571
5084963 1 18130787841216155121

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.29
1.7
0.73
1.94
0.28
0.05
0.4
0.83
-0.97
-0.03
0.28
0.01
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.797

> <PUBCHEM_SHAPE_VOLUME>
118.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$