122331
  -OEChem-04252403013D

 26 27  0     1  0  0  0  0  0999 V2000
    2.4066    0.0123    0.4271 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124   -0.9478   -0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    1.0288    0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -2.7333   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    2.8002   -0.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -1.6027    0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    1.0746    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    0.8832   -0.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -0.6570    1.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -0.5695   -1.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3912    0.9253   -0.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4617   -1.4245   -0.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0260    1.4583   -0.5557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8756   -0.8595   -0.0296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8776    0.6117    0.3902 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2559   -0.7479   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    1.5125   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -1.5656    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    1.4974   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -0.9913   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    0.7243    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -2.6497   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    3.3121   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -2.5372    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    2.0171    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.6210    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122331

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.51
10 0.28
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
2 -0.55
22 0.4
23 0.4
24 0.4
25 0.4
26 0.5
3 -0.55
4 -0.68
5 -0.68
6 -0.68
7 -0.68
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
5 1 2 3 10 11 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0001DDDB00000001

> <PUBCHEM_MMFF94_ENERGY>
25.3397

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.13

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18188763938608856152
12382932 28 18411143532364692793
12423570 1 11220598547601174252
13380535 76 18193547866419869301
13538477 17 18259697896219296268
13571099 52 17702367473354524353
14817 1 10064671871472938686
15076042 46 18335411323301075512
15490181 8 18049434842717425836
15775835 57 18408043996121917208
15852999 172 17828462696785805093
16945 1 18263364685566490053
20653085 51 13326579596065719346
20871998 184 18412268367114319255
22112679 90 17409099431551763367
23236772 104 18041282183288601728
2334 1 18338807835083971869
23388829 49 17836638995835594629
23402539 116 18200860885876126359
23419403 2 16046117269760886103
23598294 1 18408882975054675402
2748010 2 18341067249869534799
369184 2 17603858988227215692
5084963 1 17988082166959828852
54338 74 18195791088978194631
81228 2 17913749876648623566

> <PUBCHEM_SHAPE_MULTIPOLES>
265.59
4.17
2.3
1.04
1.54
0.02
-0.17
-0.37
-1.31
-1.19
0.28
0.41
0.24
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.049

> <PUBCHEM_SHAPE_VOLUME>
155

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$