NMPC 474-6-Methyl-5-Hepten-2-one (9862)
  -OEChem-11112300573D

 23 22  0     0  0  0  0  0  0999 V2000
    2.7413   -0.5846   -0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.7870   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    0.0441    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -0.7636    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    0.0646   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0460    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958   -0.0805    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670    1.1859   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    0.8750    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -0.4372   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -1.8291   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -0.3513    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    1.0850    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -1.5251    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695   -0.2677   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    0.8353    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -0.9088    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.3313   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    2.1297   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    0.9922   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.5078    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    0.7961    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    1.9222    0.7586 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 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9862

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
14
32
28
5
18
10
23
21
27
15
30
2
16
7
33
4
9
25
3
11
8
22
24
29
19
12
6
13
20
31
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
14 0.15
2 0.14
3 0.06
4 -0.29
5 -0.28
6 0.45
7 0.14
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000268600000001

> <PUBCHEM_MMFF94_ENERGY>
5.7376

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17822014224550642393
11062470 55 14836405834807546786
12932764 1 18409726253102068334
14325111 11 17775287179029615955
14390081 3 18335414651726714925
18186145 218 18131354089810019622
18342897 55 16702013236314476496
190213 19 16588020212473131586
20211469 26 12612748021324831265
20645464 45 18411412934008921290
21028194 46 18260548896306651491
21119208 17 14476967791369594176
21293036 1 17846774135159391171
3248919 1 17346590876751697462

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.36
1.03
0.97
0.72
0.28
-0.03
0.89
1.18
-0.56
-0.11
0.46
0.03
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
328.033

> <PUBCHEM_SHAPE_VOLUME>
114.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
