21627865
  -OEChem-12262200383D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.3796   -1.2261   -0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    2.3595   -0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    0.6297   -1.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -1.8792    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107    1.3567    0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428   -0.9107    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    0.0645   -0.2321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6592    1.0665    0.4986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0250    0.4362    0.3324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6803   -1.0281    0.5656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6567    0.0469    0.2759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5244   -0.9159   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.2764   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.1169    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.8275    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919   -1.2320    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -0.2289    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -1.9387   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -0.6015   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    2.9126    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    0.0472   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -2.7279    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    1.3173    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -1.5292   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21627865

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
3
12
2
6
13
7
8
9
10
5
11
14
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.56
11 0.28
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
014A03D900000001

> <PUBCHEM_MMFF94_ENERGY>
32.1226

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.969

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9213573588971419453
12524768 44 18413108385307824088
12716758 59 18261105266581061569
12897270 3 18410575067662577326
12932764 1 17749105578089381256
13024252 1 15864365618288102785
16945 1 18338234838837970346
19973954 147 18411985766946055592
20201158 50 18271806774684142558
20653085 51 17095246890908294589
20871998 184 18202286891868873574
20871998 22 18120662584950073963
23402539 116 18270953541039739845
23552423 10 18260553358988610106
23559900 14 18340763720889893090
241688 4 18410015446171803681
2748010 2 18339359772366602255
3248919 1 17989211421394352586
369184 2 18411703196567769379
5084963 1 17894640244314044750

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.49
1.83
0.74
3.12
0.39
-0.05
-1.6
-0.32
-0.63
0.02
-0.2
0.03
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.893

> <PUBCHEM_SHAPE_VOLUME>
124.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$