56642825
  -OEChem-04192417013D

 25 27  0     0  0  0  0  0  0999 V2000
    5.4101    0.5513   -0.0020 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.5880    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.2946   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -1.6370    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -1.5259   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -0.6789    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -0.0578    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    0.7494    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -1.0407    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -0.3984    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331    1.3960    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    1.7190    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -1.6829   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253   -1.2936   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.1117   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -0.1837   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -2.0945    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    2.7724    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -2.7371   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767    2.1314    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -2.5171   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251   -2.0263   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568    0.3504   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -2.3310   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642825

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.38
10 0.18
11 0.54
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.59
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
22 0.4
23 0.15
24 0.15
25 0.37
3 -0.57
4 -0.52
5 -0.41
7 0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
03604D0900000001

> <PUBCHEM_MMFF94_ENERGY>
54.7693

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.238

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412547638704845943
10967382 1 18410856581183308259
11132069 177 18410008814715794617
11401426 45 18408601465776092365
11806522 49 18408603690463721644
12032990 46 18411703162223972095
12236239 1 17821728330205512994
13140716 1 18339932618605279345
13214271 11 18342735221561275047
13288520 33 18412265047257567215
14115302 16 17749681765184964271
14252887 29 17989215836763320318
14787075 74 18334295413704603616
15196674 1 18410573950807582502
15442244 35 18411702062923418913
15536298 74 18270679886660625672
16945 1 18336255752879751945
17804303 29 18413673526084956441
18186145 218 17385438843048520599
18522853 276 18412545413821524569
19141452 34 18272090513520133327
200 152 18059852879026492015
20510252 161 18200313195540658969
20645477 70 18272090436015887734
21029758 11 18341889688862240681
21267235 1 18410583902273460439
21501502 16 18339086011721068893
221490 88 18191030203772219475
22485316 2 18408884018610337218
2297311 6 18272382953421470980
23366157 5 17897160432429416644
23402539 116 18411974775940109510
23463225 33 18410576180080225583
23557571 272 18272660008845263444
23559900 14 18413101771332715880
23622692 118 17843393240469090015
2748010 2 18337665447040409341
2871803 45 18335136466821839398
335352 9 18338797806588608501
34934 24 18409442557843439555
3545911 37 18411420609120669430
4214541 1 18410855421500005281
4463277 17 18410577284182382065
474 4 17313675974531312596
4921388 177 15936702557204737035
5104073 3 18411699842404222234
537710 114 18410017641285369428
7364860 26 18197496431381298705
77779 3 18411139112853946486
8809292 202 18261115209726056347
9709674 26 18410863143962506030

> <PUBCHEM_SHAPE_MULTIPOLES>
332
9.63
1.91
0.6
5.43
0.26
0
-1.25
-0.01
-0.38
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.266

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$