NMPC 1603-Zingerone (31211)
  -OEChem-12162311523D

 28 28  0     0  0  0  0  0  0999 V2000
   -2.9345   -1.5511   -0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    1.0194   -0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.1612    1.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.2289    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    0.4367    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    0.0630   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -0.6634    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    1.7249    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.4712   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -0.1566   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    1.9171   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    0.8192   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -0.3704   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -2.8352    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.0764    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -0.6485    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    0.9557   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -0.7980   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -1.6406    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    2.5862    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    2.9247   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878   -0.5133   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506   -1.2616   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    0.5060   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    0.1524   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -2.9455    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -3.0594   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -3.5758   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31211

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
45
36
22
35
28
29
34
10
46
37
41
14
26
39
44
6
11
48
42
23
17
49
12
2
33
15
4
31
13
43
19
27
5
38
7
18
47
24
25
40
8
3
9
30
20
21
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.45
11 -0.15
12 0.08
13 0.06
14 0.28
19 0.15
2 -0.53
20 0.15
21 0.15
25 0.45
3 -0.57
4 0.14
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 5 7 8 9 11 12 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>
9

> <PUBCHEM_CONFORMER_ID>
000079EB00000001

> <PUBCHEM_MMFF94_ENERGY>
37.485

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18408881858542448455
11543360 7 18335996345619023268
13024252 1 16370732517448567689
13296908 3 17846781810703772970
14115302 16 18408326587753493901
14911166 2 18410845547971754141
15219456 202 18059282288105004288
15669948 3 18334288756136042762
16945 1 18337659850587395897
17870717 6 18271262529550581734
19107657 162 18131072636672187950
19141452 34 17917153922189220383
1986462 14 18411985745623907670
20279233 1 17917709085281875206
20281407 28 18272655653637590434
20325693 3 18336840718292103430
20645476 183 17967812726252929087
20645477 56 18410013191372261441
20645477 70 16630526177358382596
20871998 22 17978790443676266931
20871999 31 18335138730322209215
21061003 4 17060626619902993610
21079973 296 18343295998693715656
21728266 224 18262497274425486770
22213442 358 18340486793392011832
23402539 116 18342164541183939061
23557571 272 18272102594740566470
23559900 14 18342454825502213072
2748010 2 18122608703520075745
293599 30 18266741277782236505
3312278 4 18410575080426322490
4175511 318 18114455678465118029
573450 72 18188196629490405034
58051976 100 18334859424230136502
77492 1 17603299332898793584
8809292 202 18412263960367142723
9709674 26 18200879478773778350

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.92
2.03
0.89
8.9
0.99
0.04
1.41
1.84
-2.81
0
0.83
0.01
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.598

> <PUBCHEM_SHAPE_VOLUME>
157.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
