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11105482
  -OEChem-10081923253D

23 23  0     0  0  0  0  0  0999 V2000
    3.0753    0.1759   -0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516   -0.5914   -0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -0.1925    0.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    1.0400   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -1.3234   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -0.4558   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    1.2871    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -1.0205    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    0.6665    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    0.4141    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    1.9220    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.9652   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -1.5082   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -2.2338    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -0.5926   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -1.3927    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    2.1707   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    1.4667    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695   -0.9199    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -1.8360   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    0.7932    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    1.6235   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    1.2156    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11105482

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
4
6
9
2
3
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.45
2 -0.57
23 0.06
3 -0.81
4 0.27
5 0.27
6 0.27
7 0.28
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 cation
6 1 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A974CA00000001

> <PUBCHEM_MMFF94_ENERGY>
11.2293

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18259706696253896916
11062470 55 11746935391056837189
12932764 1 17458622285785908643
14144814 61 18411983542131605049
14251717 144 18409726253191771703
14325111 11 18411138039238612617
170605 34 18261673761252891936
20201158 50 18260269624732585851
20645477 70 18337104562956039327
20871998 22 18052820239473398894
21040471 1 18193280908685638192
23402655 69 18411133611254113181
3248919 1 17313114046347317705
581208 293 18408318912736340084

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
5.85
1.31
0.67
4.22
0.02
-0.01
-0.17
0.29
-0.75
0.01
0.04
0.01
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
362.787

> <PUBCHEM_SHAPE_VOLUME>
115.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xa8d36d48>