NMPC 727-Carvone (7439)
  -OEChem-12012308523D

 25 25  0     1  0  0  0  0  0999 V2000
    2.0915    1.8865   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.0833   -0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1199    1.0446    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4467    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    0.0558   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    0.8976    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -1.5316    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -0.4780   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    0.2507   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -0.6040   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    0.0085    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.0129   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    1.0775    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    2.0096   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -2.2289   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.6842    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -2.5355   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    1.1608   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038   -0.6011   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3316    0.3443   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -1.6505   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.1368    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -0.1150   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    0.1108    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.1311    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7439

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 -0.3
17 0.15
2 0.14
24 0.15
25 0.15
3 0.06
4 0.14
5 -0.28
6 0.49
7 -0.29
8 -0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00001D0F00000001

> <PUBCHEM_MMFF94_ENERGY>
13.5207

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341611482360741550
10857977 72 17023192660135525803
11206711 2 18264773160009423588
12032990 46 18338527317990846358
12138202 97 17168135724791050463
124424 183 17749942272078490834
12897270 3 18335135371594311245
12932764 1 17821728342731920331
13380535 21 18120108418188571676
14325111 11 18410574036944357237
14911166 2 18410575067847388862
14993402 34 18202276983437227126
15219456 202 18114183064132558577
15775835 57 18271527593267375813
16945 1 18410857633487290522
17844478 74 17968108524876948249
18175812 5 17821729450843882815
18186145 218 18341900709510692036
20201158 50 18334574599115663739
20715346 28 17967814998111280589
21040471 1 18195244648994889168
21501502 16 18194687192231072218
23235685 24 18411980256492276938
23402539 116 18129656388439104654
23402655 69 18194102046519779053
2748010 2 18194406812539450910
29004967 10 18261961755958328963
3248919 1 17775287174855955111
5084963 1 18131061628312175595
528886 8 18412541002884895418
63268167 104 18342736351269633449

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.02
1.49
0.91
0.72
0.15
-0.02
0.08
0.52
-0.92
-0.06
0.85
0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.366

> <PUBCHEM_SHAPE_VOLUME>
130.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
