59085066
  -OEChem-04182420143D

 25 25  0     0  0  0  0  0  0999 V2000
    0.0043    2.5092    0.8017 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8447    2.6598   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.3817   -0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.4715    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.3558   -0.8708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    2.0457   -0.1362 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2921   -1.6305   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.4004   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    0.7781    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -1.6821    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968    0.7264    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -2.9075   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.5037    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998   -0.4182   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.0322    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -2.6320    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    1.6364    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563   -2.8617   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -3.1085    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -3.7620   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -0.5438    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.5026    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434   -0.0121    1.2644 H   2  0  0  0  0  0  0  0  0  0  0  0
    4.8917    1.0724    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043   -0.5796   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  ISO  1  23   3
M  END
> <PUBCHEM_COMPOUND_CID>
59085066

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.52
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 0.54
15 0.28
16 0.15
17 0.15
2 -0.52
21 0.15
22 0.06
3 -0.15
4 -0.28
5 -0.63
6 0.91
7 -0.14
8 0.18
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 anion
1 2 acceptor
6 7 8 9 10 11 13 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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0385910A00000002

> <PUBCHEM_MMFF94_ENERGY>
41.8399

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18195804291564971228
11132069 177 18342184344766197243
11680986 33 17978788240315949931
12251169 10 18271247213401811066
13024252 1 16443063885417915915
13897977 58 18410862096528023292
14614273 12 18191870015923416741
16945 1 18041576732293473983
17846911 113 18341613668250993545
193761 8 17764596808230745471
20510252 161 18271246010858304712
20871998 184 18412265012634260223
21029758 27 18261965166257333303
21637258 2 15936977456628767547
21650355 55 18409726304747125602
220403 375 17757826728285328637
2297311 6 18341910588594849550
23402539 116 18272361001580344823
23419403 2 16768684365784660471
23552423 10 17472428020066929343
23559900 14 18199202710972951558
23598294 1 18337663136115850554
2748010 2 17978818739211041119
3250762 1 17690570680283345887
81228 2 18265636310843686041
90316 7 18334013869639391336

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
5.98
2.71
0.9
9.71
0.65
-0.06
-1.25
2.06
-1.45
-0.53
-0.04
0.19
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.211

> <PUBCHEM_SHAPE_VOLUME>
159.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$