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9543127
  -OEChem-10211914443D

24 24  0     1  0  0  0  0  0999 V2000
    0.5462   -1.9452    0.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -1.3666    0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -0.2619   -1.0863 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7666    0.1966    1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -0.7544   -0.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4201    0.4703    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.7594   -0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0062    0.3929    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    1.6061    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    0.6169   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.0974   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    1.7075   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -0.0002   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -0.7622   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -1.3776   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -0.3759    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    1.3328    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    2.5019    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.7154   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    0.8757   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -0.8550   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    2.6929   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -2.6984   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -1.4098    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
9543127

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
6
17
21
13
3
22
9
20
14
2
7
1
23
12
18
15
11
5
19
8
10
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.29
11 -0.11
12 -0.15
13 0.91
18 0.15
19 0.15
2 -0.68
22 0.15
23 0.4
24 0.4
3 -0.9
4 -0.9
5 0.42
6 -0.28
7 0.42
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 5 6 7 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00919DD700000004

> <PUBCHEM_MMFF94_ENERGY>
20.452

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.669

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333452057799400189
10980938 120 18341895203410097860
11471102 20 18410291414984622829
12932764 1 18040996250151622959
13380536 305 18411425046265147300
13705890 14 16950290585121933490
14144814 61 18131636690226462865
14251717 144 18412541011622516535
14325111 11 18411703231075343593
14911166 2 18340219565449517940
14993402 34 18343026596880610662
15219456 202 18040156236079025121
15757776 16 18412544293098707036
15775835 57 18339928211335765932
16945 1 18412270519072210982
18186145 218 18410863169758034061
190213 19 17346880044278443077
19026448 4 17022905653040412793
19422 9 17846785113396447815
20201158 50 18335423439361859843
20279233 1 17749388191649065777
20606313 2 18409728469458141532
20645477 70 18409161083077894679
21501925 9 18339070506767596800
21730867 7 18260829319100712221
23402655 69 18342175553327176525
23557571 272 16877942772055040333
2748010 2 17909001142237262436
57812782 119 17749104482804122877
581208 293 18412539946375752900
77492 1 17775292659618830433
81539 233 18041281084030382916

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
6.64
1.55
0.9
6.36
0.1
0.01
0.07
-0.73
-1.46
0.14
0.38
0.03
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.718

> <PUBCHEM_SHAPE_VOLUME>
140.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0x680d4e28>