NMPC 635-Benzene, 1-ethyl-2,4-dimethyl- (13403)
  -OEChem-12012306363D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.8546    0.3064   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -0.9507   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    0.4522   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    0.0803    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.0638    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566    1.4504   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    1.3373   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -2.1895   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    0.6174    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -0.0399    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    1.3294   -1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -0.3899   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -2.0416    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    2.4364   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    2.2360   -0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -3.0774    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -2.1415    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -2.3515   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418   -0.2436    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    0.7264    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    1.5089    1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -0.8781    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -0.1982   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    0.8627    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  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>
13403

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 hydrophobe
6 1 2 4 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>
0000345B00000001

> <PUBCHEM_MMFF94_ENERGY>
22.7845

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336830792791584625
12423570 1 18113900459331568364
13380535 21 18193004926719209940
14325111 11 18410854347816216565
14993402 34 18410007732463209453
15310529 11 16660638527619196708
161256 15 17909841933013002647
16945 1 18409443674492660644
193761 8 17905325478606628212
20871998 184 18200594833699779062
21040471 1 18410855477313377316
21501502 16 18193557998121016036
23235685 24 18341608196457442064
23402655 69 18050545384671031845
23552423 10 17971186169586851334
2748010 2 18194115450532096844
29004967 10 18114467760071094657
5084963 1 18272077310363196053
528886 8 18411693270824482305
68250623 7 18119255209881579350

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.11
1.76
0.74
0.51
0.68
-0.05
-0.67
-0.87
-0.38
0.1
-0.25
-0.06
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.414

> <PUBCHEM_SHAPE_VOLUME>
116.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
