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92102
  -OEChem-10081918003D

27 27  0     1  0  0  0  0  0999 V2000
    0.5035   -2.7668    0.6110 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -0.1747    0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    1.8415    1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651    0.9984   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   -1.7552   -0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    1.4626   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    1.6075   -0.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6816    0.5776   -0.4964 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7698    1.0816   -0.4653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3650   -0.7998    0.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0839   -1.1938   -0.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8804    2.0290   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -2.9078    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    2.5656   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.5084   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    0.9194   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -0.7763    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -1.3725   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915    2.1745    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    3.0044   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847    2.1329    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042    0.3105   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -2.6246   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    0.5944    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -2.1023    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.8878   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -3.8602    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92102

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.46
10 0.28
11 0.51
12 0.28
13 0.23
2 -0.56
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 2 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000167C600000001

> <PUBCHEM_MMFF94_ENERGY>
32.309

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.844

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14955465772784718291
12716758 59 18051130590511548752
16945 1 18264477408566500565
193761 8 18410008797762889199
20510252 161 18054795245302409040
20588541 1 17763473106951357174
20645476 183 17824840068276498772
20871998 184 17476370868648180574
22344851 341 18411989078165211787
2334 1 18337669840227431262
23552423 10 18409163286005655783
241688 4 17401196777367493281
2748010 2 18336264642850053687
43471831 8 18335978783028504666
528862 383 18335135337250520481
54338 74 17616803345358134723
7364860 26 18339640040568460990

> <PUBCHEM_SHAPE_MULTIPOLES>
242.04
3.59
3.28
0.8
3.43
1.55
0.14
-0.3
0.51
-1.09
-0.54
-0.14
-0.03
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.558

> <PUBCHEM_SHAPE_VOLUME>
149.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xabf1e248>