NMPC 298-3-(4-hydroxyphenyl)-2-oxo-2H-chromene-6-carbaldehyde (135438098)
  -OEChem-10132317333D

 20 21  0     0  0  0  0  0  0999 V2000
    0.1364   -1.7936    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116    2.2585    0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -2.3949   -0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    1.4335   -0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    0.5635    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -0.7856    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    0.9030    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -0.0673    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    1.5000   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -1.2141    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -1.5005   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    1.0871   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -0.2681   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293    0.2786   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    2.5669   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -2.2725    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    1.8293   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052   -0.5834   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -0.5691   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    2.4111    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135438098

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 -0.15
11 0.71
12 -0.15
13 -0.15
14 0.5
15 0.15
16 0.15
17 0.15
18 0.15
19 0.06
2 -0.53
20 0.45
3 -0.57
4 -0.57
5 0.03
6 0.08
7 0.05
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
1 4 acceptor
6 1 5 6 7 8 11 rings
6 5 6 9 10 12 13 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>
08129F1200000001

> <PUBCHEM_MMFF94_ENERGY>
45.1032

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340203098001722136
10967382 1 18410855417189044832
11132069 177 18412821400199231216
11471102 20 18337948983232215533
12382932 28 18340767134555235936
13140716 1 18410011069626405386
13380535 21 18410585006169505446
13380535 76 18412823555935417983
13897977 150 18411978100197258652
14144814 61 18410856529664871352
14325111 11 18410293631245802148
14911166 2 18339928108472828646
15442244 35 18337950078591404674
15775835 57 18334581239303726524
16945 1 18338798918557778890
18186145 218 18269557148028976565
193761 8 17978510063636641673
20201158 50 18342739589796319894
20510252 161 18199190774504195360
20588541 1 18341334409403496108
20645476 183 17822876254383240806
20871998 184 18201443639649468775
21267235 1 18410019865693469122
21501502 16 18337388352629588742
2334 1 18266741483301772114
23402539 116 18270668788464918668
23402655 69 18269541772705524701
23463225 33 18407759248522434566
23552423 10 18189053256111427070
23559900 14 18343584045619371932
2748010 2 18339643472226173030
3312278 4 18339646740886189368
528886 8 18411414020704134546
53812653 166 18342734148151916328
6333449 129 18412260674690728935
69090 78 18412258433097589127
7364860 26 18270116795595847106
8809292 202 18335143098409600130

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
5.13
2.19
0.59
0.31
0.29
0
-0.77
0.07
-0.78
0
0.05
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.704

> <PUBCHEM_SHAPE_VOLUME>
141.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
