44150
  -OEChem-05251307083D

 27 29  0     0  0  0  0  0  0999 V2000
    0.0000   -1.6328   -0.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6397   -0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    0.5080   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    0.5081   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.9968   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -0.8915   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -0.8914   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.9968   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -0.2683    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -1.4678   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -1.4678   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -0.2683    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.2384   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    1.2971   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    1.8187    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.8185    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    1.2973   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -0.2928   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -0.2894    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -2.3311    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -1.7445   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -1.7443   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -2.3313    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168   -0.2897    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -0.2927   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    3.1503   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    3.1502   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 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
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44150

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
10 0.14
11 0.14
13 0.1
2 -0.9
26 0.4
27 0.4
3 -0.14
4 -0.14
5 0.14
6 0.17
7 0.17
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
5 3 5 6 9 10 rings
5 4 7 8 11 12 rings
6 1 3 4 6 7 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000AC7600000001

> <PUBCHEM_MMFF94_ENERGY>
44.4476

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.646

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334010596810657714
10219947 1 18412266142305429011
10608611 8 18410851053507904136
10967382 1 18410856572529992215
11132069 177 18341606014703648698
11471102 20 18410289229347227695
12032990 46 18410300198171825867
12382932 28 18412824672584457216
12524768 44 18342462495417284375
12696612 119 18338524147982728405
14144814 61 18411419535479195771
14325111 11 18410855464423142088
16945 1 18411699885058293828
17804303 29 18269274548171786818
17844478 74 17968103010133632885
20201158 50 18409446977196066523
20871998 184 18201154360537534391
21267235 1 18410583889362347186
21501502 16 18193560188601757775
21501925 9 18337663200218664666
2334 1 18410575119028124558
23402539 116 18271512139647951854
23402655 69 18268694032197868349
23463225 33 18408885126880678626
23552423 10 18260831496733624710
23559900 14 18269551646972435790
2748010 2 18411417297695655119
369184 2 18411134727570946523
528886 8 18411975849618415539
53812653 166 18271804682918992560
63268167 104 18411984680245230009
7364860 26 18125441062152176304
8809292 202 18260836989844153546

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
4.89
1.99
0.63
0
0.62
-0.01
-0.88
-0.43
0
0.1
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.807

> <PUBCHEM_SHAPE_VOLUME>
142

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$