5280442
  -OEChem-04192415343D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.3490    0.7096   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -1.7060    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -2.9011    0.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908    3.0263   -0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553    0.2239   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.5549    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    0.6458   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.4726    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -0.2899   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -1.8118    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -1.6894    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -0.5600    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    1.8517   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8095    1.8510   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    0.6478   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -1.2836   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.8775    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -1.1110   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    1.0501    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    0.0559   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.4407    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -2.6108    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    2.7902   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    0.6460   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -2.1968   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.6643    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -1.8866   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721    1.9791    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -2.4768    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    2.8407   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666    1.5293    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    2.3109   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    1.4055    0.2769 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 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280442

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 -0.14
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
30 0.45
4 -0.53
5 -0.36
6 0.09
7 0.08
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
6 1 6 7 8 10 11 rings
6 6 7 12 13 14 15 rings
6 9 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12

> <PUBCHEM_CONFORMER_ID>
005092BA00000001

> <PUBCHEM_MMFF94_ENERGY>
73.076

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410012113245604533
10319926 262 18339063948769508186
10411042 1 17905327686837873835
10493431 412 18266747892205750961
10608611 8 18341611542363520808
11315181 36 17894911871184050652
11595378 159 17458613485371993544
12107183 9 17973714780222424266
12173636 292 18337106766210471725
12236239 1 17458340862464837058
12390115 104 18270695160076078769
12403259 415 18341058423358092492
13073987 5 18334011683743709114
13140716 1 18046636882621168155
13402501 40 18342454846370894816
13544592 145 18269567043876395422
14508225 48 18124582335793085639
14790565 3 17765159371574424025
15042514 8 18192155013238046963
15196674 1 18411138000552349382
15375358 24 18343585122880852822
16079462 125 17917982911249113712
17844677 252 18337961176818669416
200 152 17203892967806746514
20510252 161 18342178860641469907
20645477 56 18410012139009925665
20645477 70 17274551932084437142
21033648 29 17988912397350219136
21065198 57 18411418436373762754
21236236 1 18412825794103723159
21267235 1 18337117868263464819
21279426 13 18269277859338260870
21421861 104 17678165002762727890
23402539 116 18411694396121738324
23402655 69 18131348575256738404
23557571 272 18342463663959423836
23559900 14 18270956946706381360
245318 6 16665444729701080572
283562 15 18410291411644723587
2916195 48 18412821404668512224
3004659 81 18335987463975197830
335352 9 18194402195613346318
34797466 226 17916319384484553836
34934 24 18410570674206718414
350125 39 18339083799301429369
3545911 37 18342460352740066072
4073 2 18114186380612475458
4214541 1 18410856559856190824
441001 317 18410011035303648368
474 4 16879079735739829924
495365 180 17417514866170338066
5104073 3 18335141938530969610
5283173 99 18412544288867420176
542803 24 17458347455265932308
6327066 14 18116706319176437773
633830 44 18127123079056699621
77779 3 18411702067117945030
9709674 26 18342182167249985662
9981440 41 18333454226879685291

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
12.59
2.47
0.67
12.37
0.06
-0.01
5.26
0.1
-2.88
0.01
0.21
-0.01
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.378

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$