NMPC 990-Durenol (10694)
  -OEChem-12012313223D

 25 25  0     0  0  0  0  0  0999 V2000
    0.0003    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.4501   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.4499    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -0.9447   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.9450   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.1475    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.6422   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.2016   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.2009    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -1.7148    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -1.7152    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.7297   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    1.8249    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    1.8388   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    0.5739   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    0.9717   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    2.2869    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.9376    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -1.4911    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -1.4964   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -2.7957    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -1.4746   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -1.4976    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -2.7964   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    2.8711    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  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 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10694

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
11 0.14
12 0.15
2 -0.14
25 0.45
3 -0.14
4 -0.14
5 -0.14
6 0.08
7 -0.15
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
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>
10

> <PUBCHEM_CONFORMER_ID>
000029C600000001

> <PUBCHEM_MMFF94_ENERGY>
33.3024

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265334095696854253
12423570 1 12389784590889043107
12524768 44 18341055103353738415
13380535 21 18338812164036433700
16945 1 18410855468718213317
18185500 45 18410856598299867455
193761 8 18410856559639789572
21040471 1 18410573980883020000
21501502 16 18410855464428579239
2334 1 18410574015216449570
23402655 69 18341033200049171023
23552423 10 18333171669607683846
23559900 14 18198347248320039318
241688 4 18409729530156613426
2748010 2 18411418410087013926
528886 8 18411413973396190754
53812653 166 18271523212068548104
66348 1 18411700967390052364

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.48
2.42
0.61
0
0.33
0
-0.54
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.623

> <PUBCHEM_SHAPE_VOLUME>
129.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
