NMPC 333-3’Hydroxyquinalbarbitone (534528)
  -OEChem-10152314373D

 36 36  0     1  0  0  0  0  0999 V2000
   -4.4279   -0.4971   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.7841    1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    0.0357   -2.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    3.4218   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.3361    0.9393 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    1.7458   -1.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -0.3776    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -0.1343    0.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0975   -0.4670   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.8664   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008   -0.9502    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    0.0049    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950    0.4524   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101   -0.2103    0.2858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8835   -2.1670   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    1.2254    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    2.2541   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429   -3.0223   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    0.9263    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -1.5171   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    0.1205   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -2.1771   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -2.5217    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -2.0287    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -0.6842    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.7376    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -0.9013    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    1.6539    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    2.3656   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -1.6818   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    1.9318   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    1.3865    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    1.4743    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -0.3766   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -3.2089   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -3.5481    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 34  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
534528

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
21
19
10
5
14
30
15
8
28
25
31
27
9
24
18
29
3
26
32
12
2
6
22
7
20
11
4
13
17
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.14
12 0.57
13 0.57
14 0.28
15 -0.29
17 0.69
18 -0.3
2 -0.57
28 0.37
29 0.37
3 -0.57
30 0.15
34 0.4
35 0.15
36 0.15
4 -0.57
5 -0.49
6 -0.49
7 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 12 13 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0008280000000001

> <PUBCHEM_MMFF94_ENERGY>
55.3058

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.788

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12817911629827970598
12725867 57 18197507233307891964
13132413 78 17982747280607155381
13134695 92 18337399214454220055
13380537 58 17619362334254921052
13464514 151 18265075607169236300
14181834 199 18260543454693792255
14817 1 8136104995967892468
15852999 172 17970067957703227587
15906896 17 17107347304393143538
16945 1 18338784667676890751
18410436 195 18196100945014245302
18981168 100 17900016912351543953
20473742 2 18410292519091995790
20511035 2 17679588014946751168
20600515 1 17824562789293275958
21524375 3 17974284631650472744
23419403 2 18116134589981912854
23557571 272 18046064848880747122
2748010 2 17978763758917700268
312423 11 17917443012406216683
576247 118 18121210987743651678
5845 1 11848697348270799058
7364860 26 18411987970137379077
7832392 63 18123187892876777105
81228 2 17398418341791824506

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
5
2.89
1.63
6.53
1.57
-0.04
-1.47
-0.05
-3.34
0.35
-0.16
-0.16
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.505

> <PUBCHEM_SHAPE_VOLUME>
192

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
