0002
  -OEChem-01041804593D

 55 56  0     1  0  0  0  0  0999 V2000
   -2.9406   -0.5311    2.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    2.8667   -0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    3.1470   -2.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -1.0100    0.9326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0871    0.2362    1.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9936   -2.2585    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    1.6257    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -0.9515    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -2.3504   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    2.4887    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    1.9442   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -3.3218   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.4760   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5302    1.6580   -0.0275 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0023   -3.0265   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    1.6075   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.9176    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -1.6278   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    1.8661   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    0.6767    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -4.1176   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.6590    2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    0.8609    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.1853    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -3.1426    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731   -2.2590    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    2.1020    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4455    1.6292    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -0.7369   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927   -0.1862    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -1.9099    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -1.3547   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -2.6782   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    2.6502    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.4886    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -4.3626   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    0.5009   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    1.7286    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    1.2950   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -1.5734    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -0.8361    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -1.6901   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -1.0437   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    1.1714   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    1.5194   -2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -4.1583   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -5.1052   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -3.9325   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    2.7988   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.5540    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -0.2233    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.6402    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    3.0563   -2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707    1.0057    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.8728   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 49  1  0  0  0  0
  3 19  1  0  0  0  0
  3 53  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101316868

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.3
10 0.14
11 -0.28
12 -0.29
13 0.14
14 0.42
15 -0.28
16 -0.29
18 0.14
19 0.42
2 -0.68
20 -0.28
21 0.14
22 0.14
23 -0.3
24 0.1
3 -0.68
36 0.15
39 0.15
4 -0.04
49 0.4
5 -0.05
53 0.4
54 0.15
55 0.15
6 0.09
7 0.09
8 0.09
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0609F90400000001

> <PUBCHEM_MMFF94_ENERGY>
40.6748

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18202284731547497851
12422481 6 18262813865418683249
12597179 24 18118665648490575733
12633257 1 17844824765378482584
13140716 1 18122628520119364866
13402501 40 17831879953255322999
13965767 371 18341903990781648570
14178342 30 18341337678006036160
14251757 17 18118102716259888277
14840074 17 18044670929433309196
192875 21 17624966527652435391
19591789 44 18269849644456401326
19930374 2 18335976532180493165
20261772 1 18338517572767606592
20775438 99 17832950925469171815
21202864 24 18127691741664829456
21285901 2 18259982661531294317
22113638 7 17981322605896215711
23419403 2 18050295764780296727
238 59 17838037226781338719
2748010 2 18193000313676154462
2803657 2 17045717491354531435
3027735 51 18270096003379417599
35225 105 17273979231916592528
3524813 1 18128838385768209722
469060 322 18125133143140549671
484985 159 16519859219341745874
539174 4 17698480712899184123
6992083 37 17978508968546828710
7064713 232 18129391547279725657
9862522 239 18341038679894898114
9981440 41 17910917367407954696

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
6.45
4.65
1.9
2.88
3.28
-0.19
-1.57
-2.73
0.17
2.39
-0.76
-0.83
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.327

> <PUBCHEM_SHAPE_VOLUME>
269.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$