NMPC 1226-Manniflavanone (198549)
  -OEChem-12162305013D

 65 70  0     1  0  0  0  0  0999 V2000
    0.4343   -2.7931    0.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    1.1522   -0.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    4.8142   -0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -0.6828   -3.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -1.6939   -2.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    2.9264   -2.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    4.4340   -1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -1.3499   -3.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -4.2503    0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -0.3334    4.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -2.4264    3.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    1.9146    3.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733    2.4109    2.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -1.4304   -1.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3930   -1.6327    0.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6282   -0.2474   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    1.0363   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.2995   -1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    2.4774   -0.4782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1176    2.1109   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    3.5105    0.0459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6381   -1.8427    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -2.0322   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.4485   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    3.4519   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -2.7527   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    1.9130   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    2.4588    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    0.6303   -2.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -2.0390   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -0.9847    2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -2.8928    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -3.5102    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -2.7814   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    2.1930    1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    2.7083   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -3.5198   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -1.1779    2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487   -3.0860    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -2.2286    2.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    2.1764    2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1804    2.6917    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    2.4257    1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -2.3628   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731   -0.7967    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    2.7049   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    3.3242    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    0.4686   -2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -0.1644    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -3.5813    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -4.0834    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    1.9850    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026   -2.7974   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    5.4297    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    2.9162   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -3.9104    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -2.3296   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    3.7690   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    2.8871    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016   -1.4895   -3.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -4.6971    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    0.3319    4.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -3.1974    3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    1.9429    4.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234    2.6036    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  3 54  1  0  0  0  0
  4 18  2  0  0  0  0
  5 24  1  0  0  0  0
  5 57  1  0  0  0  0
  6 27  1  0  0  0  0
  6 58  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  1  0  0  0  0
  8 60  1  0  0  0  0
  9 37  1  0  0  0  0
  9 61  1  0  0  0  0
 10 38  1  0  0  0  0
 10 62  1  0  0  0  0
 11 40  1  0  0  0  0
 11 63  1  0  0  0  0
 12 41  1  0  0  0  0
 12 64  1  0  0  0  0
 13 43  1  0  0  0  0
 13 65  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 15 22  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 31  2  0  0  0  0
 22 32  1  0  0  0  0
 23 26  1  0  0  0  0
 23 30  2  0  0  0  0
 24 29  1  0  0  0  0
 26 33  2  0  0  0  0
 27 29  2  0  0  0  0
 28 35  2  0  0  0  0
 28 36  1  0  0  0  0
 29 48  1  0  0  0  0
 30 34  1  0  0  0  0
 31 38  1  0  0  0  0
 31 49  1  0  0  0  0
 32 39  2  0  0  0  0
 32 50  1  0  0  0  0
 33 37  1  0  0  0  0
 33 51  1  0  0  0  0
 34 37  2  0  0  0  0
 34 53  1  0  0  0  0
 35 41  1  0  0  0  0
 35 52  1  0  0  0  0
 36 42  2  0  0  0  0
 36 55  1  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 56  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
198549

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
49
22
13
45
30
19
11
42
27
35
51
14
40
37
8
24
4
33
52
9
41
21
15
29
50
3
16
47
34
23
12
26
31
43
39
46
17
28
10
36
25
2
48
18
38
44
7
20
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
61
1 -0.36
10 -0.53
11 -0.53
12 -0.53
13 -0.53
14 0.2
15 0.42
16 -0.14
17 0.08
18 0.42
19 0.42
2 -0.36
20 0.09
21 0.34
22 -0.14
23 0.09
24 0.08
25 0.42
26 0.08
27 0.08
28 -0.14
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 0.08
39 -0.15
4 -0.57
40 0.08
41 0.08
42 -0.15
43 0.08
48 0.15
49 0.15
5 -0.53
50 0.15
51 0.15
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
57 0.45
58 0.45
59 0.15
6 -0.53
60 0.45
61 0.45
62 0.45
63 0.45
64 0.45
65 0.45
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 donor
1 9 donor
6 1 14 15 18 23 26 rings
6 16 17 20 24 27 29 rings
6 2 17 19 20 21 25 rings
6 22 31 32 38 39 40 rings
6 23 26 30 33 34 37 rings
6 28 35 36 41 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
986

> <PUBCHEM_CONFORMER_ID>
0003079500000001

> <PUBCHEM_MMFF94_ENERGY>
132.4127

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.586

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17973480708931757626
10305334 12 17322055201805578945
11578080 2 18336277807420831027
11763715 3 15887373728291982015
12058002 1 17822837771544665789
12156800 1 17313108535767153401
12608794 3 17844816888967571623
12788726 201 17403450776780037842
133893 2 18060696199965659370
13751561 76 18260823817923014835
14020679 6 17834404414968519945
15775530 1 18408045112713089679
19319366 153 16820527047662152881
20764821 26 18263371458624479781
22223350 30 17969223343947671491
244849 19 18334855009083130659
3298306 158 18057859477520517156
3493558 16 15838422534009170873
4616759 239 17612298664476342282
469060 322 17908128125456672463
5171179 24 18410577275387082971
9981440 41 18194373766881617148

> <PUBCHEM_SHAPE_MULTIPOLES>
808.62
8.45
6.45
3.92
2.38
1.74
2.34
-2.28
3.92
3.52
-0.14
-2.38
-0.49
6.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1834.6

> <PUBCHEM_SHAPE_VOLUME>
417.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
