NMPC 503-8-Methoxy-6,7-methylenedioxycoumarin (13704005)
  -OEChem-12012303163D

 24 26  0     0  0  0  0  0  0999 V2000
   -2.9309    0.7429    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -1.6537   -0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994    0.9052    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    2.2751    0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.8791    0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.2171    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -1.1531   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -1.2043   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    0.1912    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.9281    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -1.8938   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -0.4474    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -1.8920   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -1.2034   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    0.2628    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    3.0462   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -2.9724   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -0.3476   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -0.5343    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -2.9705   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.7129   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    2.5972   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    4.0406   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    3.1589   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 11 17  1  0  0  0  0
 12 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 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13704005

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.08
11 -0.15
12 0.56
13 -0.18
14 -0.14
15 0.71
16 0.28
17 0.15
2 -0.36
20 0.15
21 0.15
3 -0.23
4 -0.36
5 -0.57
6 0.08
7 0.08
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
5 1 2 6 7 12 rings
6 3 8 9 13 14 15 rings
6 6 7 8 9 10 11 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>
00D11B4500000001

> <PUBCHEM_MMFF94_ENERGY>
58.0898

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.71

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15457336735256607322
10608611 8 18339640027883973620
10967382 1 18411419561227913394
11132069 177 18343297076461592082
11206711 2 18194689167725851887
11471102 20 18412259536524590479
11806522 49 18268707389045089423
12032990 46 18410863186996321675
12382932 28 18412265046930656115
12730499 353 16819394546496896917
13132413 78 18340490087695316061
13140716 1 18195242458651356336
14325111 11 18412263926081296250
14614273 12 18264204721050906957
15196674 1 18412263925938936395
15375462 6 18411138009115988302
15442244 35 18121779422560467338
15536298 74 18272373057727442238
16945 1 18194401087137204659
17844478 74 18334303037018242435
193761 8 17978510823787856787
19591789 44 15886319966244372947
20510252 161 18342456997954123704
20588541 1 18412828022701295370
21029758 11 18342451586801557153
21029758 27 18190187964996180765
21267235 1 18411710893091700078
21501502 16 18267868281030736114
21524375 3 17250057917693451133
2334 1 18411701032062832435
23402539 116 18342729762658095182
23463225 33 18410013255764843054
23559900 14 18269832009283753786
238 59 16166061442578262365
25610 137 18410014333748743908
2748010 2 18412263956246411079
3071541 158 18189612916178149581
335352 9 18051413963620997087
34934 24 18411129260262383431
350125 39 18266746766475491112
353137 74 18335978675332250609
5104073 3 18412265012708185506
528886 8 18413102891986786298
537710 114 18337961185049609141
53812653 166 18272649094937667010
7364860 26 17908423902600716737
81228 2 18262246516648701385

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.63
2.57
0.64
1.8
1.39
-0.03
-0.54
0.16
-0.74
-0.38
-0.04
0.08
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.181

> <PUBCHEM_SHAPE_VOLUME>
159.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
