NMPC 467-6-ethyl-3,4-Xylenol (247477)
  -OEChem-11112300543D

 25 25  0     0  0  0  0  0  0999 V2000
    1.6821   -2.0204   -0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    0.2796   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    0.8504   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.4993    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    0.7148   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    1.2398   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -1.0700   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -1.4595    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    1.8959   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -0.9403    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.0089    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069   -0.0119   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.6275   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    2.2917   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -2.5142    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    1.8910    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    2.9011   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    1.7307   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    1.7982    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673    1.3410    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.1198    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -2.0280    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -0.4965    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -0.6588   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -1.6263    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  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
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
247477

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
14 0.15
15 0.15
2 -0.14
25 0.45
3 -0.14
4 -0.14
5 0.14
6 -0.15
7 0.08
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 11 hydrophobe
6 2 3 4 6 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>
9

> <PUBCHEM_CONFORMER_ID>
0003C6B500000002

> <PUBCHEM_MMFF94_ENERGY>
26.672

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337389464794003513
12423570 1 8068585159311167756
12932764 1 17918275363370766372
13380535 21 18266755600912099565
13380535 76 18337101285515722965
14325111 11 18410575089327590700
14897335 6 18338791213576581413
15219456 202 18341895151965318782
16945 1 18337397157170049343
193761 8 18265616485464694719
19973954 147 18338239249864335277
20511035 2 18266463104959571919
20871998 184 18126008405846410158
21040471 1 18409173185968466140
21501502 16 18338235951271507591
22344851 341 18262797350340885034
2334 1 18409452453416317647
23402539 116 18268134530348558055
23402655 69 18339626868916621117
23463225 33 18260824908570147864
23552423 10 18187936023174482615
241688 4 18117848706707569185
2748010 2 18337116652903453007
369184 2 18059855112103550288
5084963 1 18200890572420836108
53812653 166 18343862221053923289
7364860 26 18199750237250484350

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.26
1.98
0.72
0.71
0.17
-0.05
-0.84
-0.74
-0.39
0.03
0.24
-0.08
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.59

> <PUBCHEM_SHAPE_VOLUME>
129.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
