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448154
  -OEChem-09042100233D

22 21  0     1  0  0  0  0  0999 V2000
   -0.7170    1.6449   -0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -1.8641    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    1.3400    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   -0.5718   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595    0.2516   -0.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1971   -0.2841   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -0.4960    0.4434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3447    0.1435   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.2168    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    0.0528    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -1.3203   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.3087   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -0.4473    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -0.8944   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    0.6023   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    0.6885   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.4936    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -0.9123    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.7928    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797    2.1008   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -2.3339    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    1.6907    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  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
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448154

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
11
10
5
14
13
8
16
3
9
4
12
15
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
10 0.66
2 -0.68
20 0.4
21 0.4
22 0.5
3 -0.65
4 -0.57
5 0.28
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
3 3 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006D69A00000001

> <PUBCHEM_MMFF94_ENERGY>
15.4078

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17458341987361153353
12423570 1 9763877586509458012
137420 1 12509748464984616549
14128692 85 16661790918894915995
16945 1 17988929946153891407
20653085 51 16270814501015918464
20653091 64 16227481644238252313
21040471 1 18265889336178574144
24536 1 17829582016623193862
29004967 10 18187366536512672625
5084963 1 17846767516540922043
528862 383 16301216061922008477

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.21
1.31
1.25
0.18
0.01
-0.22
0.67
0.9
0.04
-0.13
0.09
-0.3
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
346.946

> <PUBCHEM_SHAPE_VOLUME>
112.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa6ea5410>