5287620
  -OEChem-04262420463D

 44 45  0     1  0  0  0  0  0999 V2000
   -4.6191   -1.2961   -0.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    2.9398   -0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.6261    0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    1.9099   -1.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    0.5587   -0.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8404   -0.6986    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8637    0.6270    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.5657    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -0.8318    0.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6440    1.8661    0.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8630   -1.4678   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    1.8047   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.8088    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -2.6011   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -1.8086   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -1.5535    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    1.7609    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -0.0701    0.1828 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1489    1.4952   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    0.1135    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    0.3923   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -0.3993    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063    1.0594    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877    1.2253   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -2.5905    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -1.6221    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673   -0.9776    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566    2.0904    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -1.7690   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    1.7237   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376   -2.2407   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -1.5225    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    2.7306   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -3.5035   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.9463   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -2.3912   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.8770   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -1.9269    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866   -2.1311   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    1.7754    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    0.3380   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -0.4040    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790    1.1774    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -0.2627    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5287620

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.42
11 -0.29
12 -0.29
13 -0.29
14 0.14
17 -0.14
18 0.28
19 0.71
2 -0.68
29 0.15
3 -0.43
30 0.15
31 0.4
32 0.15
33 0.4
4 -0.57
40 0.15
6 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 4 acceptor
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0050AEC400000001

> <PUBCHEM_MMFF94_ENERGY>
44.9902

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411980291200181491
10616163 171 18337400425487323652
10759866 29 17823992327726572612
10967382 1 18339084920424679847
11132069 177 18411984645785355763
11615756 56 18408889511894887114
11680986 33 18124598583026410574
12011746 2 18411423912472974190
12553582 1 18266472064293233461
12596599 1 17631190605453076719
12596602 18 16271927150843281267
13140716 1 18196090177504906122
13402501 40 18412825768070272954
14178342 30 18267868268462897648
14251705 54 18411989026741544850
14251717 144 18341332270731712135
14251745 187 18410852118733315696
15196674 1 18339923714863741850
15536298 74 18201163165204790039
15848702 151 18131357384271865159
17357779 13 18409157805933146623
17802600 8 18411979173954835570
20261772 1 18273210924253036766
20645477 70 18262518216416664857
20691752 17 17822584797643707353
20905425 154 18341053995241607158
21249577 43 18339925909391550482
21673915 165 18343299262541877770
22182313 1 18270683052584123558
23463225 33 18335706073789764824
23557571 272 18271253694476052590
23559900 14 18265901246181441070
2748010 2 18196378026355463230
351380 180 18408319990636293314
3680242 22 18189058586097348243
463206 1 18198617933842984631
465052 167 18042132131763091019
5104073 3 18269272370343715874
9709674 26 18410016515586881547

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
8.68
2.96
0.99
0.68
0.47
-0.01
-1.54
1.52
-0.08
-0.68
0.4
-0.1
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.787

> <PUBCHEM_SHAPE_VOLUME>
225.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$