132326857
  -OEChem-06192423313D

 28 29  0     1  0  0  0  0  0999 V2000
   -4.0387    0.6060   -0.8081 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126    1.8077   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410    0.0587    1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -0.0617   -0.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    0.2978    0.7583 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4619    1.8153    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -0.3257    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    2.3464   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.4513   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170   -1.7054    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -0.1394   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -2.2939    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -1.5109   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -0.1496    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.5314   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -0.6654   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -0.0790    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    2.3100    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    2.0525    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    3.4340   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696    2.1402   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -0.2231   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.3290    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -3.3625    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552   -1.9678   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828   -0.7009   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875   -0.9445   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -0.5055   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326857

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.19
10 -0.15
11 0.19
12 -0.15
13 -0.15
14 0.62
15 -0.14
16 -0.3
2 -0.36
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.73
5 0.44
7 -0.14
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
6 2 5 6 7 8 9 rings
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E325C900000001

> <PUBCHEM_MMFF94_ENERGY>
34.8368

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18334861649107448812
10756046 5 18042978751131516836
11127187 94 18408325501189883063
11543360 7 15502653857644403667
12032990 46 18342178907311369722
13296908 3 18202566211183276162
13544592 145 18272647943744032680
14115302 16 18260270767141061245
14911166 2 18409442583897956725
15219456 202 18198332064565837689
16752209 62 18263071137415695928
16945 1 18408601444248645009
17804303 29 18411420648155209291
17870717 6 18269574779239128686
18186145 218 18040710402734733332
19141452 34 17917433176588600855
200 152 16702301230735057438
20374829 77 18342737412306046510
20645476 183 17458065975519949003
20871999 31 18335423473547278198
21061003 4 17489594475799025698
21079973 296 18341891922534917224
22713019 99 18272362084117454879
23402539 116 18410851040664908366
23403322 49 18272658917871173542
23557571 272 18343011182502033024
23559900 14 18411979166177121760
27216 239 11242548772810865950
2748010 2 18120360210767651593
559249 180 18045499708562589650
7364860 26 17908984653304178745
77492 1 17313095328937760392
81228 2 18340495465020842072
84936 31 17201348814128233208
8809292 202 18411140250914797970
9709674 26 18268987768514586450

> <PUBCHEM_SHAPE_MULTIPOLES>
305.28
7.42
2.14
0.98
7.46
0.46
0.05
-2.85
-2.62
-1.5
0.1
0.55
0.02
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.128

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
