NMPC 254-2-Methoxy-1,3,4-trimethylbenzene (591604)
  -OEChem-10132317203D

 25 25  0     0  0  0  0  0  0999 V2000
   -1.7430   -1.0746   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -0.7660   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.0862    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -0.2434   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    1.1311   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    1.4607    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.9832    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -2.2402   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -0.4480    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    1.7094   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -1.5984    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    2.1385    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    3.0559    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -2.4614   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -2.6839    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -2.7531   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -1.2488    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -0.8252   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.3271    0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    1.2288   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    1.5905    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    2.7783   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.7938    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -2.1941    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -2.2465    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  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>
591604

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.14
11 0.28
12 0.15
13 0.15
2 -0.14
3 -0.14
4 0.08
5 -0.14
6 -0.15
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 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>
1

> <PUBCHEM_CONFORMER_ID>
000906F400000001

> <PUBCHEM_MMFF94_ENERGY>
40.854

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410011056709861580
12138202 97 18042117666033429093
12423570 1 11589683358417010144
12524768 44 17982732974055268366
13380535 21 18195543505525035118
13380535 76 18194955258150923887
161256 15 18195816394846394244
16945 1 18266462001285059716
193761 8 18338798918357234420
20588541 1 18267303123316645908
20871998 184 18343300361990208766
21040471 1 18123186810012196932
23235685 24 18195798579411825116
2334 1 18339358690277930468
23552423 10 18260829319332872732
23559900 14 18199752454366070054
241688 4 17044294164872666352
2748010 2 18339634633336705556
5084963 1 17988360489457008914
528886 8 18340477859991788080
66348 1 18411411795858327596

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.4
2.43
0.7
0.56
0.18
-0.04
0.38
-0.33
-0.68
-0.06
-0.11
0.1
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.031

> <PUBCHEM_SHAPE_VOLUME>
130.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
