NMPC 1420-piperitenone (381152)
  -OEChem-12162310423D

 25 25  0     0  0  0  0  0  0999 V2000
   -0.6143   -2.1414   -0.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.4461   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.4335    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    0.2486   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    0.0868    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    0.3018    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -1.0752   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -1.0543   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    0.0874    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    1.5951    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -0.9284    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    1.4423   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    2.3990   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    1.7208    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    2.1916   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -2.0162   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    0.6659   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -0.9238    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    0.5354    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030    1.4231   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    2.0294    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    2.3330   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -0.6477    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -1.5428   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -1.5151    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 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>
381152

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.14
11 0.14
16 0.15
2 0.14
3 0.14
4 -0.12
5 -0.28
6 -0.28
7 0.54
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 6 10 11 hydrophobe
6 2 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0005D0E000000001

> <PUBCHEM_MMFF94_ENERGY>
22.9436

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334572460121528825
12032990 46 18410863144231115606
12382932 28 18339078194395306680
12423570 1 14797599293401585605
13380535 76 18337107852895199909
14325111 11 18411699872326502624
14993402 34 18408321103116848844
15775835 57 18335704905611368952
16945 1 18340487879939499574
193761 8 17834113426290516988
20871998 184 18128822017452575119
21040471 1 18411703209447441980
21501502 16 18124594447110099964
23235685 24 18341887463947628104
23402655 69 18197200461734074253
23463225 33 18334011662326524282
23552423 10 17829328338833052716
23559900 14 18343870996837426556
2748010 2 18339084761331684991
5084963 1 18202285839775595427
528886 8 18339073792037958393
53812653 166 18341610378232354304

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.57
1.84
0.68
1.04
0.19
0
-0.57
-0.83
-0.62
0.12
-0.01
-0.03
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.462

> <PUBCHEM_SHAPE_VOLUME>
129.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
