195658
  -OEChem-04242418423D

 25 26  0     0  0  0  0  0  0999 V2000
   -3.6174   -0.2272    0.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    1.0156   -0.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -0.5395    0.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -0.4509   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    0.9095   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -0.2272   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -1.1559   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -0.8406   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -0.3986   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    1.9033    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    0.1425    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    1.4928    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -1.6237    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -2.2281   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    1.8874   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -1.9036   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -1.2890   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.4516   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    2.9547    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    2.2449    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -1.3360    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    0.2838    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -1.7360    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -2.1586    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -2.0569   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
195658

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 0.28
14 0.15
15 0.27
16 0.15
19 0.15
2 0.03
20 0.15
21 0.36
22 0.36
3 -0.99
5 -0.15
6 -0.33
7 -0.15
8 -0.15
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0002FC4A00000001

> <PUBCHEM_MMFF94_ENERGY>
29.5238

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18343866644759221560
11132069 177 18342181020588130209
11401426 45 18412537704713807485
11543360 7 15719683176569998983
11769659 78 18260828202345911631
11806522 49 18410012182012411198
12032990 46 18412833494436902479
13214271 11 18272645719061847173
13690532 89 18260828206688501114
14252887 29 17988657293040448622
14325111 11 18339645534148078732
15219456 202 17773600421087379462
16945 1 18411427176136312076
17862501 102 18187357706281744170
18186145 218 12179845013249958391
18522853 276 18413670205632092609
19026448 4 16558757771499252716
200 152 18130777967629654255
20201158 50 18408608062967483635
20510252 161 18202284654444003168
20871998 184 18131070398630126175
20871998 22 18200327545142328943
21501925 9 18410570708365691450
23402539 116 18411692192962069807
23402655 69 18124862475119857005
23463225 33 18408043996327547924
23559900 14 18198061374943025670
2748010 2 18051136092200812871
3312278 4 18410013191625079313
43471831 8 18263079920772171930
5493415 88 18265617757038719611
7364860 26 18197783400027460164
8809292 202 18187935048586425131

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
6.61
1.65
0.68
2.08
0.42
0.04
-2.82
0.88
-1.06
0.01
0.3
-0.04
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
542.496

> <PUBCHEM_SHAPE_VOLUME>
141.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$