NMPC 905-Cupressuflavone (5281609)
  -OEChem-12012312543D

 58 63  0     0  0  0  0  0  0999 V2000
    1.7313   -0.5330   -0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.5330   -0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -0.9189   -3.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    0.9188   -3.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -4.8663   -2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    4.8662   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -4.5710   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    4.5710   -0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    2.5521    3.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -2.5520    3.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.7228   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.7228   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -1.3439   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    1.3438   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174   -2.7317   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    2.7316   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -1.4947   -2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    1.4946   -2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -3.5080   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    3.5080   -1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -2.8841   -2.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    2.8840   -2.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -3.3601   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    3.3601   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.1228    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    1.1228    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -2.4448    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652    2.4448    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -0.1596    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    0.1596    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   -0.4462    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016    0.4462    1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.0431    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -1.0430    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    0.4639    2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096   -0.4638    2.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072    1.9534    2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -1.9532    2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    1.6637    2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -1.6636    2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -3.4888   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    3.4888   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -2.9043    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    2.9043    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.6141   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.6140   -4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.3592    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    1.3592    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    1.2910    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -1.2909    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -5.1859   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    5.1859   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    0.2291    2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275   -0.2290    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    2.8858    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -2.8856    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877    2.1904    3.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -2.1903    3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 51  1  0  0  0  0
  6 20  1  0  0  0  0
  6 52  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 39  1  0  0  0  0
  9 57  1  0  0  0  0
 10 40  1  0  0  0  0
 10 58  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 47  1  0  0  0  0
 32 36  1  0  0  0  0
 32 48  1  0  0  0  0
 33 37  2  0  0  0  0
 33 49  1  0  0  0  0
 34 38  2  0  0  0  0
 34 50  1  0  0  0  0
 35 39  2  0  0  0  0
 35 53  1  0  0  0  0
 36 40  2  0  0  0  0
 36 54  1  0  0  0  0
 37 39  1  0  0  0  0
 37 55  1  0  0  0  0
 38 40  1  0  0  0  0
 38 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281609

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.16
10 -0.53
13 0.08
14 0.08
15 0.09
16 0.09
17 0.08
18 0.08
19 0.08
2 -0.16
20 0.08
21 -0.15
22 -0.15
23 0.47
24 0.47
25 0.05
26 0.05
27 -0.14
28 -0.14
29 0.03
3 -0.53
30 0.03
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.08
4 -0.53
40 0.08
41 0.15
42 0.15
43 0.15
44 0.15
45 0.45
46 0.45
47 0.15
48 0.15
49 0.15
5 -0.53
50 0.15
51 0.45
52 0.45
53 0.15
54 0.15
55 0.15
56 0.15
57 0.45
58 0.45
6 -0.53
7 -0.57
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
999

> <PUBCHEM_CONFORMER_ID>
0050974900000001

> <PUBCHEM_MMFF94_ENERGY>
134.4322

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.26

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17261315216071600648
11421498 54 16263549864719691887
11582403 64 16747009361969151044
12156800 1 16910054188810041848
14028597 1 16609415935602759161
14040221 10 17113839933651189136
14400156 162 17536268676196300570
14674994 50 14347729996498057914
14705955 166 17762051043232971736
14856354 85 17677605364244694986
15351339 4 15818751682557237011
18681886 176 17835001728727903797
20511986 3 15073168999275748166
20600515 1 17530958043338863117
22121540 332 18338531772098837650
22122407 14 17272281341019062488
469060 322 18121748837855213692
613672 6 18114187415314380883

> <PUBCHEM_SHAPE_MULTIPOLES>
764.49
9.12
5.79
4.91
0
0
0.1
0
16.99
0
-3.52
0
0
4.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1750.573

> <PUBCHEM_SHAPE_VOLUME>
392.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
