NMPC 422-4-Methyl-1,2-dimethylbenzene (13629)
  -OEChem-11112300393D

 24 24  0     0  0  0  0  0  0999 V2000
    1.1861   -0.0721    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.8069    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -0.4914   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    0.1515    0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.0166    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886   -1.3704    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.5801   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    1.9875   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -0.7406   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    0.2920   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    1.0498    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763   -0.6763    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.0271    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -2.2267    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -2.5980   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    2.9307    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    2.0191   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    1.9530    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -0.3449    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -0.2778   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -1.8111   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -0.6093   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697    0.4541   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    1.1404   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13629

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
13 0.15
14 0.15
15 0.15
2 -0.14
3 -0.14
4 0.14
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
6 1 2 3 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000353D00000001

> <PUBCHEM_MMFF94_ENERGY>
22.0337

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410847763794921461
12032990 46 18267307714874354427
12716758 59 18342741784640503202
12897270 3 18411414029236079254
12932764 1 17775277270740478666
13380535 21 18197789799354008297
14325111 11 18410292476221274992
15310529 11 16660628678990155074
16945 1 18411130376732178491
193761 8 18051128090829967987
20645464 45 17845918719740232560
20653085 51 18262254230726151052
21040471 1 18267578018366380016
21293036 1 18336264651498075526
21501502 16 18266455404183566627
23235685 24 18408598180036511607
23402655 69 18196914610401772013
23552423 10 18190176776395793970
23559900 14 18201440217620589918
2748010 2 18267864973811154527
369184 2 10519990344183718046
5084963 1 18130788987956618392
53812653 8 18335422373993478138
68250623 7 18193275200162847291

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.36
1.71
0.73
2.01
0.24
-0.04
0.37
-0.84
-1.02
0.02
0.29
0.02
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.114

> <PUBCHEM_SHAPE_VOLUME>
116.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
