44814637
  -OEChem-10101915543D

 29 30  0     1  0  0  0  0  0999 V2000
    3.0172   -1.1930   -0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.6658   -0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    1.3701    0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -0.2760    0.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    0.3616    1.0214 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4973   -0.5987    0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8106   -1.9554    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    1.8079    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -1.6231   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    1.9112   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   -0.3013   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    1.1460   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    0.2397    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -0.2231   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    0.3514    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.5695    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -2.7396    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -2.3073    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    2.2350    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    2.4342    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.5830   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -2.3380   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    2.9641   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.5233   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    1.5628    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    1.2013   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    0.0204    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    0.6413   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897   -1.0393   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  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 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  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>
44814637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
11 0.45
12 0.06
13 0.78
14 0.28
2 -0.43
3 -0.57
4 -0.66
5 0.3
6 0.06
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02ABD12D00000001

> <PUBCHEM_MMFF94_ENERGY>
24.9356

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.5

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18272380728211719294
12423570 1 16895403785244754666
13380535 76 18194962070412231952
13380536 305 18335418006043393163
14128692 85 18273215265968867072
14993402 34 18409169896139581470
15219459 52 18411705391417552294
15775835 57 18041276672565921325
16945 1 18041003903593369162
18186145 218 18333739013127772863
20820808 20 18261110824226654976
21947302 44 18337393863162358876
22112679 90 17757555149293011450
22802520 49 18053391177564389211
23402539 116 18268709416464604710
23402655 69 18410851058319739021
23552423 10 18410009897311336379
23559900 14 18125452049791986068
25 1 18186806880561835842
2748010 2 18047759478980488402
3060560 45 18334566949821250887
5084963 1 18273496775474049763
528886 8 18261672666194525952
549884 4 18411701027567262300
63268167 104 18409174328530084576
7364860 26 18059567061442518304
7832392 63 18267023843274367521

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
5.03
1.99
0.99
4.93
0.07
-0.05
0.11
1.96
-0.89
-0.06
-0.23
0.01
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.045

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$