588456
  -OEChem-12282222123D

 23 24  0     0  0  0  0  0  0999 V2000
    2.1922    1.1561   -0.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    0.0210    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -0.5861    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -0.3717    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -0.9517    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    0.7717   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    1.3602    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    1.7233    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -1.5446    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -0.6265   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -1.1514   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    0.1996   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923   -1.2716    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    0.4102    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -2.0016    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    2.1357    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.7791   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -2.6033    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    0.2692   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555   -0.9115   -0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -1.4347   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -1.8791   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    0.5661   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
588456

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
11 -0.15
12 0.16
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
22 0.15
23 0.15
4 0.14
5 -0.15
6 0.31
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
6 1 3 6 9 11 12 rings
6 2 3 5 6 7 8 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>
0008FAA800000002

> <PUBCHEM_MMFF94_ENERGY>
31.081

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341898506213587583
11206711 2 18261680255159093189
11471102 20 18408601478708480141
11769659 78 18341327790816883290
12032990 46 18409457985313303795
12897270 3 18408044008895958067
13380535 76 18336547213423557714
14251717 144 18412258471557291431
14325111 11 18410296886746636040
14576447 43 18128524054555429207
14993402 34 18201719582760854815
15757776 16 18409160017530314151
16945 1 18336836367484983632
17844478 74 17895205397860079961
18186145 218 17603866680851265915
193761 8 17760931736168609835
200 152 18272079487980089583
20201158 50 18334014994910124091
20645477 70 18410570665690877479
21501502 16 18265901263229103488
21501925 9 18336254661826229242
23402539 116 18341040852689225630
23402655 69 18411132511774049509
23463225 33 18410015403237818154
23552423 10 18188498960437959954
23559900 14 17188694144521973558
2748010 2 18265615381584266180
5084963 1 18271808977849144394
528886 8 18410572933106165818
53812654 25 18130495409693690582
57096353 35 18410300228357689412
581208 293 18340763836009828856
63268167 104 18410858797623751601

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.47
1.63
0.72
2.24
0.3
0.04
-1.47
0.89
-0.41
-0.01
0.32
-0.06
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
523.506

> <PUBCHEM_SHAPE_VOLUME>
132.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$