68742564
  -OEChem-04252406423D

 32 33  0     0  0  0  0  0  0999 V2000
    1.8403    0.6967    0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -1.6862   -0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    1.1558   -1.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    0.8053    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    1.2190   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    0.7361    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397    1.8238   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    0.9490    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -0.4670    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -0.4536    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -1.6540   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -1.6273    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -2.8278   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -2.8143   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    1.4520   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    2.6923    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.6354    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    0.3881   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    1.9482   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    1.5559    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -0.1921    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    1.8182   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    2.8600   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716    1.4293    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -0.0001    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -1.6248    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -3.7596   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -3.7280   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -2.5915   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    3.2983    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    3.2786   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    2.4190    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68742564

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
30
17
23
9
25
16
21
3
15
31
20
18
11
27
28
22
19
14
5
7
12
8
10
2
26
29
24
13
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.66
16 0.06
2 -0.53
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0418EDA400000001

> <PUBCHEM_MMFF94_ENERGY>
46.1881

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410014291020656084
13140716 1 18410291402147200522
13380535 21 18410866459687255915
13380536 305 18268155266361005054
14181834 199 18264480694290374118
14614273 12 18264197196167769621
14648413 74 18190741929719912889
14790565 3 17905899428720504233
14817 1 13375670513902688916
15490181 7 18338526334205536538
15775835 57 18336550507426174736
16945 1 18124591990088301747
17134986 127 18409452496398009588
193761 8 18411414029305209658
20510252 161 17909832368252735760
20671657 1 18340492157821806860
21041028 32 17619359709877149696
21130352 189 17903632978024182154
21501502 16 18412257333486039803
21524375 3 18334577992324366160
21639500 275 18266732494172748021
2334 1 18339637948856097346
23402539 116 17622155094010959710
23419403 2 16173500983254554298
23557571 272 17259632967912881524
2748010 2 18410298029255370506
305870 269 18335979848375391032
3071541 158 18047194042409853166
31174 14 18119826724311038537
350125 39 18411140263841943434
353137 74 18122054574928210046
458136 41 18267889244887511777
53812653 8 18194396929666780618
7364860 26 18339081462986601520
81228 2 17690009254932207250

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.56
3.31
1.02
2.05
0.86
-0.03
-2.94
0.12
-2.44
-0.37
0.23
-0.31
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.2

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$