NMPC 408-4-Dibenzofuranamine (459351)
  -OEChem-11112300343D

 23 25  0     0  0  0  0  0  0999 V2000
    0.0047   -1.4511    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -2.0566   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -0.5036    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -0.7569    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253    1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.4022   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    0.3604    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    1.6569   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    0.8410    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593   -0.5465   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    2.8944   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    2.5028    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -2.4796   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646    0.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    2.5067   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.4814    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -0.9698   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -2.2866   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -2.2866    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
459351

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
10 -0.15
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 -0.9
20 0.15
21 0.15
22 0.4
23 0.4
5 0.14
6 0.14
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0007025700000001

> <PUBCHEM_MMFF94_ENERGY>
44.2839

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696573839429864
10967382 1 18338798901182626951
11132069 177 18410849954117472400
11769659 78 18408598171536377746
12032990 46 18338523048328961595
12251169 10 18337673018455751081
12491281 212 18339091384203001448
12932764 1 17458902635159349804
13140716 1 18411136909350925856
13380535 21 18340497672417370644
13380535 76 18340765919211411807
14144814 61 18410292480310514080
14325111 11 18410573981088865248
14790565 3 15739398816605955617
15196674 1 18410855464481281284
15219456 202 18341614793569335332
15442244 35 18194118508675483546
15536298 74 18342738503528121132
15775835 57 18409737226880659664
16945 1 18266740173273365349
17804303 29 18339928091451162782
17844478 74 18334305291923513273
18186145 218 18271250426105933148
193761 8 14952091620659716838
19973954 147 18410857650683016428
200 152 18059562603587913133
20510252 161 18343304798638749697
20871998 184 18201722877174967615
21267235 1 18410302401490055210
21501502 16 18409449180661768048
2334 1 18410575127623314373
23402539 116 18339631338875003286
23402655 69 18269823226128407509
23463225 33 18335701603066289836
23552423 10 18260831513760344158
23559900 14 18271241600612771586
2748010 2 18411136952316448773
3312278 4 18411702092692615553
335352 9 18050285873259559132
5104073 3 18410854360991139848
528886 8 18411131411798080928
53812653 166 18343295960028739960
57096353 35 18337111292773659988
6333449 129 18411698764367326117
69090 78 18340201895753504277
7364860 26 18197497325130044094
8809292 202 18334582334241117683
9709674 26 18341334413672629038

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
5.72
1.97
0.6
1.23
0.08
0
0.13
0
-0.76
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.88

> <PUBCHEM_SHAPE_VOLUME>
147.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
