9577995
  -OEChem-04262409313D

 29 30  0     1  0  0  0  0  0999 V2000
    3.0010   -0.6899    0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -0.8836   -0.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -0.8343   -0.1613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    2.2529    0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    0.7858    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    0.6354   -0.4948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3067   -0.5965    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.2804    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.4461   -1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -1.5353    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    0.3019   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.3251   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155    1.3903   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -1.9861    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    1.4816    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    1.5916   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -1.0223    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -0.4975    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    1.3485    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    2.2848    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.0374   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -1.3229   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -2.4483    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -1.8681    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -0.0180   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    0.8126   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -2.5387    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -1.8801    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -2.5341   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  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
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9577995

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
5
2
3
4
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.22
10 0.27
11 0.27
12 0.49
13 0.45
14 0.28
2 -0.81
3 -0.51
4 -0.56
6 0.06
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0092260B00000001

> <PUBCHEM_MMFF94_ENERGY>
40.027

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11493847008847183349
12932764 1 18270135606982651108
13024252 1 16660653908107989263
15219456 202 18188209909033470112
15310529 11 18270963565240096853
15775835 57 17988370384898375401
16945 1 18198072386822207133
17841504 4 18410858754795365352
18186145 218 17894899712194939493
18511873 20 18268712705823913009
18619055 16 18272364308541229381
20201158 50 18261673675469960786
20645464 45 17385997424941197593
20653085 51 18334290934085531237
21501502 16 18341897402343792937
21524375 3 18055360132961450489
23402539 116 17987507118769720237
23419403 2 15945966191845398023
23559900 14 18411410726696398568
2748010 2 18041006192710951394
3248919 1 17750233762924295012
369184 2 18411423942395164241
5084963 1 16343156739642574869
7364860 26 18342455963362766688
74978 22 18409170999898697130
8030462 33 18339933708983835340
81228 2 17762629387044701720

> <PUBCHEM_SHAPE_MULTIPOLES>
267.3
5.34
1.89
1.08
3.05
0.18
0.05
-0.91
0.02
1.47
0.21
-0.65
-0.16
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.472

> <PUBCHEM_SHAPE_VOLUME>
146.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$