53007632
  -OEChem-04252405483D

 30 32  0     0  0  0  0  0  0999 V2000
   -5.7973   -0.6608   -0.3243 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    3.3262   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    1.6922   -0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.8595   -0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653    0.0546    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280    1.2961    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    0.3848   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -0.1349    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.7711   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.1881    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130    0.2716   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -1.9996    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    0.9741    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -1.4213    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -0.9563   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   -2.0927    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    0.7968   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -1.5988   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -0.4898   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    1.8702    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.0028    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174    2.3693   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255    1.1521   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -2.9112    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    1.9886    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -2.3001    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -1.0222   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -3.0548    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    1.6595   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -2.6000   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53007632

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.57
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
4 -0.63
5 0.3
6 0.12
7 0.12
8 0.09
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0328D51000000002

> <PUBCHEM_MMFF94_ENERGY>
68.0091

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202562869740839959
10967382 1 18410576214556112338
11471102 20 18410011069636934996
116883 192 18196376909874910924
12236239 1 17989490714269266075
13134695 92 17917703638847171417
13862211 1 18410572851813374194
14576447 43 18412824707160713670
14790565 3 17618789050595354953
15196674 1 18411138008862637644
15352361 1 18411136913630048982
15442244 35 18411984624453073961
15536298 74 18343018938611290248
18186145 218 17603579746807754163
200 152 18273214188058832155
20369508 70 18272647982441085712
20612939 158 18334299802712962717
20645477 70 18412827992700016350
21029758 11 18410855455922923945
21250096 35 18342457023792388554
21267235 1 18340215115373087246
21478907 32 18121499059863962410
221357 26 18335412461942377261
221490 88 18263651834211115475
22289505 5 18334568027799851077
22854114 59 9583518719958716223
23402539 116 18270394984320819551
23557571 272 18129104424943149316
23559900 14 18338509854653320835
2871803 45 18335986376878811010
2916195 48 12180426685398606206
3004659 81 18187083910870264062
335352 9 18339080389730295445
34934 24 18340763836484744902
350125 39 18411703158746961785
4214541 1 18410012100819411199
46194498 28 17604149328132620125
465052 167 18272938262591636735
4921388 177 16515697679541844003
5104073 3 18413673517378854843
58051976 100 18339079401687519687
7164475 11 18191309269678465508
7364860 26 18269552904453718552
7495541 125 18261398896547516835
77779 3 18408605863849230615
9709674 26 18191306181328357091
9981440 41 17401482044748384729

> <PUBCHEM_SHAPE_MULTIPOLES>
367.91
9.76
2.49
0.69
5.12
1.32
-0.07
-4.68
1.28
-1.2
-0.01
-0.04
0.07
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.68

> <PUBCHEM_SHAPE_VOLUME>
195.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$