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5460049
  -OEChem-10191923443D

20 19  0     1  0  0  0  0  0999 V2000
   -0.9812   -1.1843   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    1.4390   -0.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -1.5710    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -0.2381   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   -0.5066   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    1.5864   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.3297    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4196    0.5076    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    0.5562    0.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6596   -0.3500    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.2839    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    0.3742   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -0.9740    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    1.1205   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    1.1601    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    1.1678    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -0.9568    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -1.8494   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    0.9053   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   -0.0677   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5460049

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
20
30
6
25
35
28
29
33
36
17
32
12
37
22
39
16
27
4
34
3
40
24
23
19
18
10
21
14
31
13
41
38
9
7
8
1
11
2
26
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.51
11 0.45
12 0.72
17 0.06
18 0.4
19 0.4
2 -0.68
20 0.5
3 -0.57
4 -0.57
5 -0.65
6 -0.57
7 0.28
8 0.06
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
32

> <PUBCHEM_CONFORMER_ID>
0053505100000005

> <PUBCHEM_MMFF94_ENERGY>
13.9834

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.758

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11386367049602142923
12932764 1 14404896938888780267
13380535 76 18411983572117832890
14325111 11 18412265004234028225
14993402 34 18202282519950517885
15310529 11 18408881806934262427
15775835 57 18270967959007594900
170605 34 18334859428656914122
17802600 8 18408599262521549832
190213 19 17561367270386783089
200 152 18273490170120322909
20201158 50 18334580130912092027
20528008 55 18186519929744493987
20645477 70 18338231545047044839
21028194 46 18335424564669444224
21293036 1 17917712413390971233
23235685 24 17132115732011671839
23402539 116 17894622682198221535
23402655 69 18341610395607473749
57812782 119 18259985963649072473

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
6.9
1.27
0.71
0.57
0.09
-0.01
0.31
0.23
-0.45
0.14
0.27
0
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.945

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xaa74d1b4>