66733
  -OEChem-10101914483D

 26 27  0     0  0  0  0  0  0999 V2000
   -5.0555   -1.0851   -1.1482 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631    1.4840    0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -0.5228    0.3131 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.6444    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.7267   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -0.1081    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.0454    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    1.6565   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.2403   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -1.5740    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893    1.1279   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -1.1577   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    0.1908   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    0.2639    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635   -0.5526    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -2.0987    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    2.7154   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    2.0242   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -2.6332    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    2.1767   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.5247    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   -1.8869    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531    0.5142   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -1.4252    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    0.0659    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916   -1.8393   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66733

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.41
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.57
15 0.29
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.15
23 0.15
26 0.18
3 -0.55
6 0.12
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000104AD00000002

> <PUBCHEM_MMFF94_ENERGY>
44.7768

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18334576862811114740
11806522 49 18410855486156454423
12032990 46 18336834104211213936
12236239 1 18060421335275660303
13167823 11 18273214209818576847
13581323 91 16988843882318265511
13690532 89 18410856559650358587
13760787 5 18333740125635189197
13862211 1 18409444765762929162
14251717 144 18409166623211081894
14252887 29 18059304184022189814
14576447 43 18270954756357417471
15196674 1 18409450254261336176
15536298 74 18413392029601656928
15848700 24 18408038503101384100
16945 1 18408608067710570992
17357779 13 17676753341153517269
17834072 33 18342737442254461317
18186145 218 17458065941212574811
200 152 18343297089942462863
20645477 70 18408323272075833254
21267235 1 18410584976105013682
21501925 9 18409726257613021346
221490 88 18118972627025196883
22646028 1 18202281420565627015
23402539 116 18272647944382316669
23402655 69 18410006607788543285
23463225 33 18335987480437271884
23557571 272 15051469180046185753
23559900 14 18336264660114455440
2871803 45 18187079542307957003
29717793 49 18131350795802128189
33824 294 18334857216986406402
4214541 1 18410576145979229305
4990 188 18131361786602346022
5104073 3 18410577253674493825
602551 16 15553874619988702583
69090 78 18411981385968734795
7495541 125 16702014335430537179
77779 3 18410296891305191553
9709674 26 18337963306716370282

> <PUBCHEM_SHAPE_MULTIPOLES>
301.69
9.65
1.63
0.76
7.39
0.17
0.11
-2.58
1.48
-0.48
0.06
0.57
-0.1
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.273

> <PUBCHEM_SHAPE_VOLUME>
169.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$