129051175
  -OEChem-06202408573D

 27 27  0     0  0  0  0  0  0999 V2000
    2.7428   -2.8893   -1.1689 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -3.0160    0.9585 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -3.5379   -0.4720 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    3.4817    0.1913 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    2.1957    1.4506 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    2.3225   -0.6768 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    1.3099   -1.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    0.2068    0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.1913    2.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -1.2271   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.1388   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    0.3614   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -0.1794   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -0.9567   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841    1.4092   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.6366   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    2.2590    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    0.6436   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.2247    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    0.6382   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -0.5571    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   -0.3903    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -1.7738   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    2.4352   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822    1.2684   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233   -0.3484    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223    0.4397    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 21  3  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051175

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
10 -0.14
11 -0.14
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 1.16
17 1.16
18 -0.18
19 0.08
2 -0.34
20 0.62
21 0.49
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
27 0.37
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.8
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
1 8 donor
1 9 acceptor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
07B12A2700000001

> <PUBCHEM_MMFF94_ENERGY>
39.7498

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334022674432845261
12363563 72 17979640030819998399
12553582 1 17906184953076109931
12707595 3 18193844742965083503
12730499 353 18409738391338718089
12788726 201 17184198236431138258
12895836 83 17753914997233514908
13140716 1 18339349890190257762
13533116 47 18341057333317393497
13955234 65 18413107247352513579
15309172 13 18195252336712360800
15375358 24 18114177566769741385
1813 80 17558003740001157990
18186145 218 17987251108095003188
18915476 22 18339094747368057491
19049666 15 18187930513206169433
19591789 44 18266467696791496030
19784866 170 18187930633048775869
20369508 70 18263359183945901759
204376 136 18268430328893786785
20510252 161 17407115933991556338
20600515 1 16888043723323057656
20645477 70 18411699859642080599
20832881 197 17828484666002200009
21524375 3 17985828365786407228
21618674 25 18336824286243295961
21731228 192 18122905592939051184
2255824 54 18342737373319103231
23558518 356 17543902864568914292
23559900 14 17967819301673760359
2748010 2 18262528085966700679
283562 15 17622150691353444447
3091708 16 9618280892599136062
31174 14 18337669711515510799
33824 294 18410292531929294767
3729539 64 18193870135639270196
458136 41 18267041594331536204
474 4 18341611581034550865
495365 180 18412254039235334041
5104073 3 18337114471862004865
58807428 26 18195505173490460528
633830 44 18059296594440983965
7364860 26 18412544275881908166
7615 1 17560806468486761289
81228 2 17187280163465820386
81539 233 18408321116022986132
8272917 22 18341898472075363029
9709674 26 18333453136469129123
9841814 1 18191583056046810730

> <PUBCHEM_SHAPE_MULTIPOLES>
372.7
7.63
3.62
1.19
9.1
1.37
0.43
-2.87
0.08
-5.51
-0.04
0.62
0.22
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.319

> <PUBCHEM_SHAPE_VOLUME>
207.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
