NMPC 1275-Mustakone (12313013)
  -OEChem-12162305433D

 38 40  0     1  0  0  0  0  0999 V2000
   -2.6894    0.5480   -2.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -1.3063    0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4326    0.4347   -0.3096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4352    0.0545    0.9590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6783   -0.3737   -1.0849 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8253   -0.2109   -0.4108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5103   -2.2958    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -1.5478    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.8824    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -2.0487    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    0.4229   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.7344    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    1.0646    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    1.4593    2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    0.1065    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    2.0758   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    1.4904   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.0214    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.8393   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -0.4037   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -2.8720   -0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -3.0174    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -1.3695    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -2.1880    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -2.5013    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.4472    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -2.8623   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    0.9353    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    1.6409    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    0.6596    3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    2.0402    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    2.1221    2.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.1840   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.8146    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669   -0.7777    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    1.9466   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    2.6570   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    2.7008   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12313013

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
4
8
10
7
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.5
13 -0.14
14 0.14
29 0.15
4 0.12
5 0.05
9 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 12 15 16 hydrophobe
7 2 3 4 5 6 7 8 rings
7 2 3 4 5 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00BBE1B500000001

> <PUBCHEM_MMFF94_ENERGY>
48.1211

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.786

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18272927263855137592
11640471 11 17844815780275367424
11725454 13 16445001203362493845
12173636 292 18200328726342757136
12423570 1 16890031038702437093
12491281 212 17346043255488972616
12592029 89 17895741924779246138
12932764 1 17749394793066631564
13024252 1 14634860985602145807
13027679 85 17044027550403646035
13294875 104 14931220875746439845
13571099 52 17168693142277734767
13898156 1 17486759784599048715
14614273 12 18260550073280898743
14787075 74 18129670832535141683
14817 1 11551417188469282819
15309172 13 18260275139760536274
15490181 8 18129106614954957639
15534591 1 17702961235366423601
15775835 57 18113899368705066230
15906896 17 17560533806730168275
16945 1 18191586346018002990
18186145 218 18410016550669417012
18219364 16 18187367614528631172
19049666 15 16807571656443505552
19837323 101 17346333578029624243
200 152 18200867491161242127
20449540 30 18266461086356675540
20510252 161 18124035890934667970
20525323 117 17703795825016541808
21296965 12 17676481731336733837
21339142 149 17704071789397166090
21339142 36 17986383610558144815
21524375 3 17415301445731034865
228727 97 17917418831175824701
2306618 200 18335136535377649496
23236772 104 17988926639250671777
23382010 3 18049124986928899183
23402539 116 17847054497613069252
23419403 2 17624682845599876891
23557571 272 15625070127874433299
23559900 14 18413111689435380820
25 1 18189606168552237100
2748010 2 18334581256552544390
369184 2 17822006557764961216
430814 3 17772209525708445905
4340502 62 18338532850340922553
63268167 104 18339071571655754876
68419 9 17416111781626673875
74978 22 18336828684400446764
77492 1 17916575419641696678
81228 2 17827939625735920594

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5
2.09
1.59
4.53
0.67
0.04
-1.89
0.31
-0.01
-0.5
-1.72
-0.72
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.721

> <PUBCHEM_SHAPE_VOLUME>
182

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
