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102424
  -OEChem-10181923223D

23 22  0     1  0  0  0  0  0999 V2000
   -0.4114   -1.7137    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -0.5925    1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -1.0172   -1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.1650   -0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -1.3545   -0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.5565    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.9666    0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.3881    0.4855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1524   -0.2487    0.1231 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2924   -0.1133   -0.6845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5580    1.1582   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -0.3093   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.8910    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.2785    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -0.9760   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    0.8961   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.8919    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    1.4710   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -2.3414    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532   -1.4957    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -1.9229   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    0.8827    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.3110    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102424

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.34
11 0.28
12 0.51
13 0.72
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.5
3 -0.68
4 -0.68
5 -0.57
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
41

> <PUBCHEM_CONFORMER_ID>
0001901800000001

> <PUBCHEM_MMFF94_ENERGY>
23.0918

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.002

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18334572413130148056
12932764 1 18339938072670620975
14325111 11 18334013891198234123
14993402 34 17418094312955921708
15219456 202 18410860944854211283
15775835 57 17989483043436771380
16945 1 18272940401062856398
17834069 15 18186800266359724776
18186145 218 18201169771049023187
19973954 147 18411990147633420929
20201158 50 18413388726423874096
20606313 2 18272364235469081309
20645464 45 18260829319032166411
20715346 28 18261685821552824435
21028194 46 18270684280469983848
21947302 44 18342177743443823708
22096605 113 18201709682908820397
23211744 41 18411710889070779543
23402539 116 18263071258344901159
305870 269 18113892728316673699
3248919 1 17313108578753853119
4047638 21 18271248223003949097
53812653 166 18114461175801626009
57812782 119 18408886235034956057
8030462 33 15410897327610533863

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
5.58
1.54
1.07
1.08
0.19
0.18
2.2
-0.55
-0.23
-0.11
0.31
-0.33
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.872

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xae379494>