23386
  -OEChem-04252413233D

 26 29  0     0  0  0  0  0  0999 V2000
    1.5063   -2.8270   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    1.3069    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667   -1.5025    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    0.6746    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    0.4207    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -0.5637   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -0.9335    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -1.6302    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    0.7827    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   -0.6266    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.8525    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -0.6745   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.7658    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    0.5171   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    1.6340   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -1.1022    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736    1.1383   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882   -0.2324   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    2.8201    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -1.6356   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    2.6770    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    0.4851   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222    2.7122   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -2.1743    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163    1.8231   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998   -0.6270   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23386

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.31
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.62
5 0.31
6 0.09
7 0.4
8 0.4
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00005B5A00000001

> <PUBCHEM_MMFF94_ENERGY>
68.6493

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17545883728676001611
10608611 8 18409164377164777693
10616163 171 18411982507150559855
10967382 1 18410573976767290340
11132069 177 18409162238017830744
11471102 20 18411134723354977172
11578080 2 16735222691961647086
12592029 89 18409167701532781754
12644460 14 18261678056178055386
13140716 1 18409723002249409192
13380535 76 18408323297808460522
13583140 156 16733248153692942289
138480 1 17834114143397821602
14415576 193 18409169917577494700
15196674 1 18410855468718115877
15219456 202 18409450280015114303
15375358 24 18333169470679276523
15442244 35 18051976922143110843
15536298 74 18342177739222547110
16945 1 18338797801908440966
18186145 218 18408319969213964044
19591789 44 18340205314072952011
200 152 18131628993797964741
20510252 161 18343587347579070737
20645477 70 18272652303183558071
21267235 1 18411146830752012783
21421861 104 17752480962790973178
21501502 16 18339075999830470547
21524375 3 18409166644933753794
221490 88 18337681831813499690
22854114 111 18408886230608165444
22854114 59 18409449193362196617
23366157 5 18041565715639452362
23402539 116 18271236205173680860
23402655 69 18343016662579303805
23463225 33 18335419067164137260
23559900 14 18269551637702155578
25 1 18409164402960734318
2748010 2 18265903625672034886
3004659 81 18261965064312391782
335352 9 18338516318431512414
34934 24 18410568470962212239
3545911 37 18409168796907534909
4214541 1 18410856547055944805
474 4 17967536821627430820
4990 188 17988652886799239284
5104073 3 18409730655464360883
58051976 378 18341328911977362645
6138700 20 18338521816723419702
633830 44 18342739628461549540
69090 78 18341891921954817935
7364860 26 18341333271554070086
77779 3 18411139142829014277
8272917 22 18341898433172873903
9709674 26 18410580573874538951

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
8.61
2.15
0.6
2.25
0.52
0
-2.34
0
-0.72
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.227

> <PUBCHEM_SHAPE_VOLUME>
181.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$