296003
  -OEChem-04252408163D

 23 25  0     0  0  0  0  0  0999 V2000
   -0.4368    1.3311    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -1.3056   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821    2.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -1.0068    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    0.5118   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -0.7791    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.0291    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -0.0649    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    0.7312   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -1.8652    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    1.6452   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.3578   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -1.6556    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    0.9015    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    0.2107   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -1.1289   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.7362   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -2.8825    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -0.1948   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -2.5043    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    1.9725    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725    0.6360   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576   -2.0339   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
296003

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.3
10 -0.15
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.01
17 0.15
18 0.15
19 0.15
2 -0.28
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.57
4 -0.63
5 0.09
6 0.18
7 0.69
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0004844300000001

> <PUBCHEM_MMFF94_ENERGY>
35.5185

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335978748853395573
10967382 1 18410856589963114438
10980938 120 18411138056355145790
11132069 177 18410849949827669410
11471102 20 18410007749574454772
11543360 7 15719688626788532490
116883 192 18053951649590524340
11806522 49 18410292535944557263
12032990 46 18411421670257335342
12251169 10 18413672422288839471
13862211 1 18410288095566077866
14115302 16 17677063402894628510
14144814 61 18412827971409510259
14251717 144 18410009957256411494
14252887 29 18059863835425020534
14576447 43 18199177559185659911
15196674 1 18410573976561523047
15375462 189 18187645752173354387
15442244 35 18340489958899025097
15477762 27 18411136960922278966
15501101 241 18260829314811169340
15536298 74 18343581867147767368
16945 1 18338517542370649248
18186145 218 17675920993391852339
18522853 276 18342457032450875497
200 152 18131343125380920871
20645477 70 18412261735811700735
20871998 22 18199755743408990582
21267235 1 18411709759246577782
21501925 9 18411975858313877610
221490 88 18263651834274503403
2255824 54 18337956821558158172
23402539 116 18341603790127205006
23402655 69 18411135814339993501
23463225 33 18411138013305239630
23559900 14 18412257346059348248
2748010 2 18267574715895368500
2871803 45 18261952955581142134
3071541 12 18266743665346086268
335352 9 18266458707319249309
34934 24 18411129212938582894
4214541 1 18410856530208125153
5104073 3 18411982464221525531
537710 114 18409173216450033636
7364860 26 18341330114584334944
77779 3 18410294705267162027
84936 182 17914334833872311489
8809292 202 18187651331583882547
9709674 26 18336550529170218555

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
8.04
2.03
0.59
4.57
0.72
0
-2.34
0
-1.06
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.756

> <PUBCHEM_SHAPE_VOLUME>
159.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$