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122250
  -OEChem-10201907433D

29 29  0     1  0  0  0  0  0999 V2000
   -3.0331    0.0605    0.0001 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.8357   -0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -2.3643   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -0.5662   -0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.2288    0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -2.7386    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    3.4296    0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    1.6140    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -0.5612    1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -0.1785   -0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -1.3783    0.2109 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3996    0.0000   -0.1540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4352   -1.5725   -0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3906    1.0977    0.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4589   -0.3770   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8692    2.4705   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.5333    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    0.0234   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -1.7438   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    1.1466    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.3189    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    2.5035   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    2.7547    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -2.2055    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    0.2170    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -2.6054    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    3.1643   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321    2.2229    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.4034    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  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 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122250

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
19
14
8
3
13
18
17
16
12
20
11
9
7
4
15
2
6
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
2 -0.56
24 0.4
25 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.55
5 -0.68
6 -0.68
7 -0.68
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001DD8A00000001

> <PUBCHEM_MMFF94_ENERGY>
3.6038

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.102

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411418380096238638
10967382 1 18410854378007497308
10980938 120 18412826867497524006
11471102 20 18409722941872064023
11471102 22 18262252083005061675
13140716 1 18121777502609372240
13380535 21 17975707400012988228
13380535 76 18339356491270343318
14251717 144 18410567384066500143
14648413 74 18192432085434714666
15442244 35 18197498424361785193
15775835 57 17989207053523343563
16945 1 18339083795185563278
18186145 218 18272381909385643695
193761 8 17977946014292853486
20511035 2 17913199043245752198
20559304 39 18411983580575703757
20606313 2 18410286991178811975
20645477 70 18408315610339097367
20671657 1 18340491183017348092
21524375 3 17912649295484027588
21639500 275 18338502145081672629
22094290 62 18338796844125693096
2334 1 17689998264095104788
23402539 116 18270951354985905526
23526114 1 18339641114294330919
2748010 2 18194673779295769596
63268167 104 18342458114587474739
7364860 26 18340768229756292884
81228 2 17616540557894866336

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
5.55
2.95
0.8
4.31
1.12
-0.13
0.06
-0.18
-2.06
0.05
0.42
-0.08
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.11

> <PUBCHEM_SHAPE_VOLUME>
169.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xa9799eac>